PubChemLite - Schembl14032454 (C31H27F3N6O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)N5C(=C(N=N5)C(F)(F)F)C(=O)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H27F3N6O6/c32-31(33,34)26-25(30(44)45)40(38-37-26)21-9-6-17(7-10-21)14-23(29(42)43)36-28(41)18-8-11-24-22(15-18)35-27(19-12-13-46-16-19)39(24)20-4-2-1-3-5-20/h6-13,15-16,20,23H,1-5,14H2,(H,36,41)(H,42,43)(H,44,45)/t23-/m0/s1

InChIKey

BKNDATLQNJUFME-QHCPKHFHSA-N

Compound name

3-[4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenyl]-5-(trifluoromethyl)triazole-4-carboxylic 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]+	637.20168	231.4
[M+Na]+	659.18362	234.7
[M-H]-	635.18712	239.3
[M+NH4]+	654.22822	227.9
[M+K]+	675.15756	231.3
[M+H-H2O]+	619.19166	219.7
[M+HCOO]-	681.19260	237.9
[M+CH3COO]-	695.20825	235.0
[M+Na-2H]-	657.16907	224.7
[M]+	636.19385	230.8
[M]-	636.19495	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.20168

231.4

[M+Na]+

659.18362

234.7

[M-H]-

635.18712

239.3

[M+NH4]+

654.22822

227.9

[M+K]+

675.15756

231.3

[M+H-H2O]+

619.19166

219.7

[M+HCOO]-

681.19260

237.9

[M+CH3COO]-

695.20825

235.0

[M+Na-2H]-

657.16907

224.7

[M]+

636.19385

230.8

[M]-

636.19495

230.8

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

Schembl14032454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe