PubChemLite - Schembl5117713 (C28H27N7O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)C5=NNN=N5)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C28H27N7O5/c36-24-9-6-16(12-20(24)25-31-33-34-32-25)13-22(28(38)39)30-27(37)17-7-8-23-21(14-17)29-26(18-10-11-40-15-18)35(23)19-4-2-1-3-5-19/h6-12,14-15,19,22,36H,1-5,13H2,(H,30,37)(H,38,39)(H,31,32,33,34)/t22-/m0/s1

InChIKey

CHNHZQRYRINMCI-QFIPXVFZSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-hydroxy-3-(2H-tetrazol-5-yl)phenyl]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]+	542.21468	212.4
[M+Na]+	564.19662	215.9
[M-H]-	540.20012	221.3
[M+NH4]+	559.24122	210.8
[M+K]+	580.17056	211.4
[M+H-H2O]+	524.20466	201.7
[M+HCOO]-	586.20560	222.4
[M+CH3COO]-	600.22125	217.4
[M+Na-2H]-	562.18207	207.5
[M]+	541.20685	212.1
[M]-	541.20795	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.21468

212.4

[M+Na]+

564.19662

215.9

[M-H]-

540.20012

221.3

[M+NH4]+

559.24122

210.8

[M+K]+

580.17056

211.4

[M+H-H2O]+

524.20466

201.7

[M+HCOO]-

586.20560

222.4

[M+CH3COO]-

600.22125

217.4

[M+Na-2H]-

562.18207

207.5

[M]+

541.20685

212.1

[M]-

541.20795

212.1

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

Schembl5117713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe