CID 484279

Diethyl 2-[2-[[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]ethoxymethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C55H94N22O13
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC)COCCN(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/C55H94N22O13/c1-4-89-50(84)46-36(3)71-40(48(51(85)90-5-2)47(46)37-15-17-38(18-16-37)77(86)87)35-88-29-28-76(34-43(80)73(25-11-22-68-53(60)61)31-41(78)72-39(49(57)83)14-10-21-67-52(58)59)45(82)33-75(27-13-24-70-55(64)65)44(81)32-74(26-12-23-69-54(62)63)42(79)30-66-20-9-7-6-8-19-56/h15-18,39,47,66,71H,4-14,19-35,56H2,1-3H3,(H2,57,83)(H,72,78)(H4,58,59,67)(H4,60,61,68)(H4,62,63,69)(H4,64,65,70)/t39-,47?/m1/s1
InChIKey
AVSGSCFEJHWENG-BZWNTRHLSA-N
Compound name
diethyl 2-[2-[[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]ethoxymethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1270.737 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1271.7443 307.4
[M+Na]+ 1293.7262 295.2
[M-H]- 1269.7297 310.7
[M+NH4]+ 1288.7708 305.5
[M+K]+ 1309.7002 301.1
[M+H-H2O]+ 1253.7343 284.9
[M+HCOO]- 1315.7352 304.0
[M+CH3COO]- 1329.7509 304.7
[M+Na-2H]- 1291.7117 364.3
[M]+ 1270.7365 327.6
[M]- 1270.7375 327.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.