PubChemLite - Chembl1179471 (C33H42N14O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C

InChI

InChI=1S/C33H42N14O6/c1-44-16-20(11-22(44)30(50)38-7-5-26(34)35)42-32(52)24-9-18(14-46(24)3)40-28(48)13-29(49)41-19-10-25(47(4)15-19)33(53)43-21-12-23(45(2)17-21)31(51)39-8-6-27(36)37/h9-12,14-17H,5-8,13H2,1-4H3,(H3,34,35)(H3,36,37)(H,38,50)(H,39,51)(H,40,48)(H,41,49)(H,42,52)(H,43,53)

InChIKey

ZQYSVZXZRAYOMN-UHFFFAOYSA-N

Compound name

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

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]+	731.34848	275.3
[M+Na]+	753.33042	278.8
[M-H]-	729.33392	276.0
[M+NH4]+	748.37502	278.6
[M+K]+	769.30436	285.0
[M+H-H2O]+	713.33846	253.6
[M+HCOO]-	775.33940	278.4
[M+CH3COO]-	789.35505	280.6
[M+Na-2H]-	751.31587	292.7
[M]+	730.34065	314.2
[M]-	730.34175	314.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.34848

275.3

[M+Na]+

753.33042

278.8

[M-H]-

729.33392

276.0

[M+NH4]+

748.37502

278.6

[M+K]+

769.30436

285.0

[M+H-H2O]+

713.33846

253.6

[M+HCOO]-

775.33940

278.4

[M+CH3COO]-

789.35505

280.6

[M+Na-2H]-

751.31587

292.7

[M]+

730.34065

314.2

[M]-

730.34175

314.2

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

Chembl1179471

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe