PubChemLite - Diethyl 2-[4-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-[[2-[[(1r)-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-(3-guanidinopropyl)amino]-2-oxo-ethyl]amino]butyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (C56H96N22O12)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC)CCCCN(CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCCN=C(N)N)C(=O)CNCCCCCCN)C

InChI

InChI=1S/C56H96N22O12/c1-4-89-51(85)47-37(3)72-40(49(52(86)90-5-2)48(47)38-18-20-39(21-19-38)78(87)88)16-8-11-28-76(35-44(81)74(29-13-25-69-54(61)62)33-42(79)73-41(50(58)84)17-12-24-68-53(59)60)46(83)36-77(31-15-27-71-56(65)66)45(82)34-75(30-14-26-70-55(63)64)43(80)32-67-23-10-7-6-9-22-57/h18-21,41,48,67,72H,4-17,22-36,57H2,1-3H3,(H2,58,84)(H,73,79)(H4,59,60,68)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)/t41-,48?/m1/s1

InChIKey

ZGFRJPQFLVVRIR-XDYVWCCOSA-N

Compound name

diethyl 2-[4-[[2-[[2-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]butyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1269.7651	309.2
[M+Na]+	1291.7470	297.5
[M-H]-	1267.7505	312.6
[M+NH4]+	1286.7916	307.6
[M+K]+	1307.7210	303.2
[M+H-H2O]+	1251.7551	286.7
[M+HCOO]-	1313.7560	306.0
[M+CH3COO]-	1327.7717	306.8
[M+Na-2H]-	1289.7325	366.4
[M]+	1268.7573	331.5
[M]-	1268.7583	331.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1269.7651

309.2

[M+Na]+

1291.7470

297.5

[M-H]-

1267.7505

312.6

[M+NH4]+

1286.7916

307.6

[M+K]+

1307.7210

303.2

[M+H-H2O]+

1251.7551

286.7

[M+HCOO]-

1313.7560

306.0

[M+CH3COO]-

1327.7717

306.8

[M+Na-2H]-

1289.7325

366.4

[M]+

1268.7573

331.5

[M]-

1268.7583

331.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diethyl 2-[4-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-[[2-[[(1r)-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-(3-guanidinopropyl)amino]-2-oxo-ethyl]amino]butyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe