PubChemLite - Schembl5116177 (C29H29N7O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)OCC5=NNN=N5)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C29H29N7O5/c37-28(31-24(29(38)39)14-18-6-9-22(10-7-18)41-17-26-32-34-35-33-26)19-8-11-25-23(15-19)30-27(20-12-13-40-16-20)36(25)21-4-2-1-3-5-21/h6-13,15-16,21,24H,1-5,14,17H2,(H,31,37)(H,38,39)(H,32,33,34,35)/t24-/m0/s1

InChIKey

MOXIGSCCSCWFFS-DEOSSOPVSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(2H-tetrazol-5-ylmethoxy)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]+	556.23028	214.6
[M+Na]+	578.21222	217.2
[M-H]-	554.21572	224.0
[M+NH4]+	573.25682	212.7
[M+K]+	594.18616	213.1
[M+H-H2O]+	538.22026	203.0
[M+HCOO]-	600.22120	225.6
[M+CH3COO]-	614.23685	219.4
[M+Na-2H]-	576.19767	210.3
[M]+	555.22245	215.6
[M]-	555.22355	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.23028

214.6

[M+Na]+

578.21222

217.2

[M-H]-

554.21572

224.0

[M+NH4]+

573.25682

212.7

[M+K]+

594.18616

213.1

[M+H-H2O]+

538.22026

203.0

[M+HCOO]-

600.22120

225.6

[M+CH3COO]-

614.23685

219.4

[M+Na-2H]-

576.19767

210.3

[M]+

555.22245

215.6

[M]-

555.22355

215.6

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

Schembl5116177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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