PubChemLite - Schembl5121972 (C34H36N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)OC1=CC2=C(C=C1)N(C=C2C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6)C

InChI

InChI=1S/C34H36N4O7/c1-34(2,33(42)43)45-24-10-12-28-25(17-24)22(18-37(28)3)16-27(32(40)41)36-31(39)20-9-11-29-26(15-20)35-30(21-13-14-44-19-21)38(29)23-7-5-4-6-8-23/h9-15,17-19,23,27H,4-8,16H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t27-/m0/s1

InChIKey

WNNKLUOMFFPPKZ-MHZLTWQESA-N

Compound name

2-[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic 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]+	613.26568	237.3
[M+Na]+	635.24762	238.6
[M-H]-	611.25112	247.9
[M+NH4]+	630.29222	238.4
[M+K]+	651.22156	237.5
[M+H-H2O]+	595.25566	229.6
[M+HCOO]-	657.25660	246.6
[M+CH3COO]-	671.27225	260.7
[M+Na-2H]-	633.23307	231.4
[M]+	612.25785	241.6
[M]-	612.25895	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.26568

237.3

[M+Na]+

635.24762

238.6

[M-H]-

611.25112

247.9

[M+NH4]+

630.29222

238.4

[M+K]+

651.22156

237.5

[M+H-H2O]+

595.25566

229.6

[M+HCOO]-

657.25660

246.6

[M+CH3COO]-

671.27225

260.7

[M+Na-2H]-

633.23307

231.4

[M]+

612.25785

241.6

[M]-

612.25895

241.6

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

Schembl5121972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe