PubChemLite - Chembl366842 (C29H27N5O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)[N+](=O)[O-])C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C29H27N5O6/c35-28(32-25(29(36)37)13-19-15-30-23-8-7-21(34(38)39)14-22(19)23)17-6-9-26-24(12-17)31-27(18-10-11-40-16-18)33(26)20-4-2-1-3-5-20/h6-12,14-16,20,25,30H,1-5,13H2,(H,32,35)(H,36,37)/t25-/m0/s1

InChIKey

MJNVOCNEBUKIRT-VWLOTQADSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-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]+	542.20338	216.0
[M+Na]+	564.18532	216.2
[M-H]-	540.18882	226.4
[M+NH4]+	559.22992	218.6
[M+K]+	580.15926	209.0
[M+H-H2O]+	524.19336	211.1
[M+HCOO]-	586.19430	229.7
[M+CH3COO]-	600.20995	239.1
[M+Na-2H]-	562.17077	215.4
[M]+	541.19555	214.0
[M]-	541.19665	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.20338

216.0

[M+Na]+

564.18532

216.2

[M-H]-

540.18882

226.4

[M+NH4]+

559.22992

218.6

[M+K]+

580.15926

209.0

[M+H-H2O]+

524.19336

211.1

[M+HCOO]-

586.19430

229.7

[M+CH3COO]-

600.20995

239.1

[M+Na-2H]-

562.17077

215.4

[M]+

541.19555

214.0

[M]-

541.19665

214.0

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

Chembl366842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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