PubChemLite - (3s)-2-[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (C30H28N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4CC5=C(C[C@H]4C(=O)O)C6=C(N5)C=CC(=C6)O)N=C2C7=COC=C7

InChI

InChI=1S/C30H28N4O5/c35-20-7-8-23-21(13-20)22-14-27(30(37)38)33(15-25(22)31-23)29(36)17-6-9-26-24(12-17)32-28(18-10-11-39-16-18)34(26)19-4-2-1-3-5-19/h6-13,16,19,27,31,35H,1-5,14-15H2,(H,37,38)/t27-/m0/s1

InChIKey

UTVWMHVPBMBRMV-MHZLTWQESA-N

Compound name

(3S)-2-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic 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]+	525.21328	216.7
[M+Na]+	547.19522	221.8
[M-H]-	523.19872	225.6
[M+NH4]+	542.23982	221.0
[M+K]+	563.16916	216.3
[M+H-H2O]+	507.20326	207.8
[M+HCOO]-	569.20420	223.5
[M+CH3COO]-	583.21985	222.2
[M+Na-2H]-	545.18067	209.4
[M]+	524.20545	215.3
[M]-	524.20655	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.21328

216.7

[M+Na]+

547.19522

221.8

[M-H]-

523.19872

225.6

[M+NH4]+

542.23982

221.0

[M+K]+

563.16916

216.3

[M+H-H2O]+

507.20326

207.8

[M+HCOO]-

569.20420

223.5

[M+CH3COO]-

583.21985

222.2

[M+Na-2H]-

545.18067

209.4

[M]+

524.20545

215.3

[M]-

524.20655

215.3

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

(3s)-2-[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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