PubChemLite - Schembl5122250 (C31H32N4O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=C1C=CC(=C2)O)C[C@@H](C(=O)OC)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C31H32N4O5/c1-34-17-21(24-16-23(36)9-11-27(24)34)15-26(31(38)39-2)33-30(37)19-8-10-28-25(14-19)32-29(20-12-13-40-18-20)35(28)22-6-4-3-5-7-22/h8-14,16-18,22,26,36H,3-7,15H2,1-2H3,(H,33,37)/t26-/m0/s1

InChIKey

USEGWUXNBCQMHS-SANMLTNESA-N

Compound name

methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoate

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]+	541.24452	225.0
[M+Na]+	563.22646	229.3
[M-H]-	539.22996	236.8
[M+NH4]+	558.27106	230.2
[M+K]+	579.20040	225.9
[M+H-H2O]+	523.23450	215.9
[M+HCOO]-	585.23544	239.0
[M+CH3COO]-	599.25109	231.6
[M+Na-2H]-	561.21191	218.5
[M]+	540.23669	229.0
[M]-	540.23779	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24452

225.0

[M+Na]+

563.22646

229.3

[M-H]-

539.22996

236.8

[M+NH4]+

558.27106

230.2

[M+K]+

579.20040

225.9

[M+H-H2O]+

523.23450

215.9

[M+HCOO]-

585.23544

239.0

[M+CH3COO]-

599.25109

231.6

[M+Na-2H]-

561.21191

218.5

[M]+

540.23669

229.0

[M]-

540.23779

229.0

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

Schembl5122250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe