PubChemLite - Schembl5110740 (C30H28N8O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)C6=NNN=N6)C(=O)O)N=C2C7=COC=C7

InChI

InChI=1S/C30H28N8O4/c39-29(33-25(30(40)41)14-20-15-31-23-8-6-17(12-22(20)23)27-34-36-37-35-27)18-7-9-26-24(13-18)32-28(19-10-11-42-16-19)38(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,31H,1-5,14H2,(H,33,39)(H,40,41)(H,34,35,36,37)/t25-/m0/s1

InChIKey

WPRSTEIMZYUPAN-VWLOTQADSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(2H-tetrazol-5-yl)-1H-indol-3-yl]propanoic acid

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]+	565.23058	210.1
[M+Na]+	587.21252	214.4
[M-H]-	563.21602	220.3
[M+NH4]+	582.25712	209.5
[M+K]+	603.18646	209.7
[M+H-H2O]+	547.22056	200.8
[M+HCOO]-	609.22150	220.2
[M+CH3COO]-	623.23715	215.4
[M+Na-2H]-	585.19797	204.3
[M]+	564.22275	211.2
[M]-	564.22385	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23058

210.1

[M+Na]+

587.21252

214.4

[M-H]-

563.21602

220.3

[M+NH4]+

582.25712

209.5

[M+K]+

603.18646

209.7

[M+H-H2O]+

547.22056

200.8

[M+HCOO]-

609.22150

220.2

[M+CH3COO]-

623.23715

215.4

[M+Na-2H]-

585.19797

204.3

[M]+

564.22275

211.2

[M]-

564.22385

211.2

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

Schembl5110740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe