PubChemLite - Chembl369000 (C33H34N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H34N4O7/c1-33(2,32(41)42)44-23-9-10-25-24(16-23)21(17-34-25)15-27(31(39)40)36-30(38)19-8-11-28-26(14-19)35-29(20-12-13-43-18-20)37(28)22-6-4-3-5-7-22/h8-14,16-18,22,27,34H,3-7,15H2,1-2H3,(H,36,38)(H,39,40)(H,41,42)/t27-/m0/s1

InChIKey

HYOOWDZAVFLZET-MHZLTWQESA-N

Compound name

2-[[3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1H-indol-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]+	599.25002	230.7
[M+Na]+	621.23196	231.2
[M-H]-	597.23546	239.9
[M+NH4]+	616.27656	231.5
[M+K]+	637.20590	229.8
[M+H-H2O]+	581.24000	223.2
[M+HCOO]-	643.24094	239.1
[M+CH3COO]-	657.25659	234.9
[M+Na-2H]-	619.21741	225.8
[M]+	598.24219	232.7
[M]-	598.24329	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.25002

230.7

[M+Na]+

621.23196

231.2

[M-H]-

597.23546

239.9

[M+NH4]+

616.27656

231.5

[M+K]+

637.20590

229.8

[M+H-H2O]+

581.24000

223.2

[M+HCOO]-

643.24094

239.1

[M+CH3COO]-

657.25659

234.9

[M+Na-2H]-

619.21741

225.8

[M]+

598.24219

232.7

[M]-

598.24329

232.7

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

Chembl369000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe