PubChemLite - Schembl5116205 (C35H38N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H38N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43)/t28-/m0/s1

InChIKey

XQRZDWBPDXGTTD-NDEPHWFRSA-N

Compound name

2-[3-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-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]+	627.28133	242.7
[M+Na]+	649.26327	244.0
[M-H]-	625.26677	254.3
[M+NH4]+	644.30787	243.9
[M+K]+	665.23721	243.3
[M+H-H2O]+	609.27131	234.5
[M+HCOO]-	671.27225	253.1
[M+CH3COO]-	685.28790	264.4
[M+Na-2H]-	647.24872	236.4
[M]+	626.27350	248.7
[M]-	626.27460	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.28133

242.7

[M+Na]+

649.26327

244.0

[M-H]-

625.26677

254.3

[M+NH4]+

644.30787

243.9

[M+K]+

665.23721

243.3

[M+H-H2O]+

609.27131

234.5

[M+HCOO]-

671.27225

253.1

[M+CH3COO]-

685.28790

264.4

[M+Na-2H]-

647.24872

236.4

[M]+

626.27350

248.7

[M]-

626.27460

248.7

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

Schembl5116205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe