PubChemLite - Bay-1436032 (C26H30F3N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](CC(C1)(C)C)N2C3=C(C=C(C=C3)CCC(=O)O)N=C2NC4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1

InChIKey

RNMAUIMMNAHKQR-QFBILLFUSA-N

Compound name

3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic 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]+	490.23122	218.5
[M+Na]+	512.21316	225.4
[M-H]-	488.21666	221.4
[M+NH4]+	507.25776	226.8
[M+K]+	528.18710	218.6
[M+H-H2O]+	472.22120	205.9
[M+HCOO]-	534.22214	229.2
[M+CH3COO]-	548.23779	240.5
[M+Na-2H]-	510.19861	216.4
[M]+	489.22339	216.2
[M]-	489.22449	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.23122

218.5

[M+Na]+

512.21316

225.4

[M-H]-

488.21666

221.4

[M+NH4]+

507.25776

226.8

[M+K]+

528.18710

218.6

[M+H-H2O]+

472.22120

205.9

[M+HCOO]-

534.22214

229.2

[M+CH3COO]-

548.23779

240.5

[M+Na-2H]-

510.19861

216.4

[M]+

489.22339

216.2

[M]-

489.22449

216.2

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

Bay-1436032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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