PubChemLite - Octyl bis-distamycin (C52H68N18O8)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)CCCCCCCCC(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NCCC(=N)N)C)C)C

InChI

InChI=1S/C52H68N18O8/c1-65-27-33(21-37(65)47(73)57-17-15-43(53)54)61-51(77)41-23-35(29-69(41)5)63-49(75)39-19-31(25-67(39)3)59-45(71)13-11-9-7-8-10-12-14-46(72)60-32-20-40(68(4)26-32)50(76)64-36-24-42(70(6)30-36)52(78)62-34-22-38(66(2)28-34)48(74)58-18-16-44(55)56/h19-30H,7-18H2,1-6H3,(H3,53,54)(H3,55,56)(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,61,77)(H,62,78)(H,63,75)(H,64,76)

InChIKey

YMPDKWDJAVHDPV-UHFFFAOYSA-N

Compound name

N,N'-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]decanediamide

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]+	1073.5541	336.0
[M+Na]+	1095.5360	340.1
[M-H]-	1071.5395	338.3
[M+NH4]+	1090.5806	339.3
[M+K]+	1111.5100	346.6
[M+H-H2O]+	1055.5441	312.5
[M+HCOO]-	1117.5450	337.3
[M+CH3COO]-	1131.5607	337.6
[M+Na-2H]-	1093.5215	349.5
[M]+	1072.5463	376.6
[M]-	1072.5473	376.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1073.5541

336.0

[M+Na]+

1095.5360

340.1

[M-H]-

1071.5395

338.3

[M+NH4]+

1090.5806

339.3

[M+K]+

1111.5100

346.6

[M+H-H2O]+

1055.5441

312.5

[M+HCOO]-

1117.5450

337.3

[M+CH3COO]-

1131.5607

337.6

[M+Na-2H]-

1093.5215

349.5

[M]+

1072.5463

376.6

[M]-

1072.5473

376.6

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

Octyl bis-distamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe