PubChemLite - Schembl5111897 (C32H32N4O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)OCC(=O)O)C(=O)O)N=C(N2C5CCCCC5)C6=COC=C6

InChI

InChI=1S/C32H32N4O7/c1-18-11-28-26(34-30(19-9-10-42-16-19)36(28)21-5-3-2-4-6-21)14-23(18)31(39)35-27(32(40)41)12-20-15-33-25-8-7-22(13-24(20)25)43-17-29(37)38/h7-11,13-16,21,27,33H,2-6,12,17H2,1H3,(H,35,39)(H,37,38)(H,40,41)/t27-/m0/s1

InChIKey

VDMMTJFWQUWSJL-MHZLTWQESA-N

Compound name

(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]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]+	585.23438	228.4
[M+Na]+	607.21632	230.0
[M-H]-	583.21982	237.8
[M+NH4]+	602.26092	229.9
[M+K]+	623.19026	227.7
[M+H-H2O]+	567.22436	220.3
[M+HCOO]-	629.22530	238.7
[M+CH3COO]-	643.24095	233.1
[M+Na-2H]-	605.20177	221.4
[M]+	584.22655	231.0
[M]-	584.22765	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.23438

228.4

[M+Na]+

607.21632

230.0

[M-H]-

583.21982

237.8

[M+NH4]+

602.26092

229.9

[M+K]+

623.19026

227.7

[M+H-H2O]+

567.22436

220.3

[M+HCOO]-

629.22530

238.7

[M+CH3COO]-

643.24095

233.1

[M+Na-2H]-

605.20177

221.4

[M]+

584.22655

231.0

[M]-

584.22765

231.0

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

Schembl5111897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe