PubChemLite - Hexyl bis-distamycin (C50H64N18O8)

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)CCCCCCC(=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/C50H64N18O8/c1-63-25-31(19-35(63)45(71)55-15-13-41(51)52)59-49(75)39-21-33(27-67(39)5)61-47(73)37-17-29(23-65(37)3)57-43(69)11-9-7-8-10-12-44(70)58-30-18-38(66(4)24-30)48(74)62-34-22-40(68(6)28-34)50(76)60-32-20-36(64(2)26-32)46(72)56-16-14-42(53)54/h17-28H,7-16H2,1-6H3,(H3,51,52)(H3,53,54)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,59,75)(H,60,76)(H,61,73)(H,62,74)

InChIKey

HSFUNDDDXANRBV-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]octanediamide

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]+	1045.5228	331.2
[M+Na]+	1067.5047	335.3
[M-H]-	1043.5082	333.5
[M+NH4]+	1062.5493	334.6
[M+K]+	1083.4787	342.1
[M+H-H2O]+	1027.5128	307.9
[M+HCOO]-	1089.5137	332.6
[M+CH3COO]-	1103.5294	333.1
[M+Na-2H]-	1065.4902	344.6
[M]+	1044.5150	372.0
[M]-	1044.5160	372.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1045.5228

331.2

[M+Na]+

1067.5047

335.3

[M-H]-

1043.5082

333.5

[M+NH4]+

1062.5493

334.6

[M+K]+

1083.4787

342.1

[M+H-H2O]+

1027.5128

307.9

[M+HCOO]-

1089.5137

332.6

[M+CH3COO]-

1103.5294

333.1

[M+Na-2H]-

1065.4902

344.6

[M]+

1044.5150

372.0

[M]-

1044.5160

372.0

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

Hexyl bis-distamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe