PubChemLite - Schembl14032180 (C30H29N9O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C5=NNN=N5)C6=CSC(=N6)N)N=C2C7=COC=C7

InChI

InChI=1S/C30H29N9O2S/c31-30-34-25(17-42-30)23(14-18-6-8-19(9-7-18)27-35-37-38-36-27)33-29(40)20-10-11-26-24(15-20)32-28(21-12-13-41-16-21)39(26)22-4-2-1-3-5-22/h6-13,15-17,22-23H,1-5,14H2,(H2,31,34)(H,33,40)(H,35,36,37,38)/t23-/m0/s1

InChIKey

DZZMYZOJGVXIOS-QHCPKHFHSA-N

Compound name

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

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]+	580.22378	212.5
[M+Na]+	602.20572	219.2
[M-H]-	578.20922	226.8
[M+NH4]+	597.25032	212.9
[M+K]+	618.17966	213.8
[M+H-H2O]+	562.21376	204.4
[M+HCOO]-	624.21470	223.5
[M+CH3COO]-	638.23035	219.0
[M+Na-2H]-	600.19117	205.9
[M]+	579.21595	214.8
[M]-	579.21705	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.22378

212.5

[M+Na]+

602.20572

219.2

[M-H]-

578.20922

226.8

[M+NH4]+

597.25032

212.9

[M+K]+

618.17966

213.8

[M+H-H2O]+

562.21376

204.4

[M+HCOO]-

624.21470

223.5

[M+CH3COO]-

638.23035

219.0

[M+Na-2H]-

600.19117

205.9

[M]+

579.21595

214.8

[M]-

579.21705

214.8

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

Schembl14032180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe