PubChemLite - 3-biphenyl-4-yl-(2s)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid (C29H22F3NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C29H22F3NO3/c30-29(31,32)25-16-14-23(15-17-25)22-10-12-24(13-11-22)27(34)33-26(28(35)36)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-17,26H,18H2,(H,33,34)(H,35,36)/t26-/m0/s1

InChIKey

XPDNULZCMNWDGN-SANMLTNESA-N

Compound name

(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]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]+	490.16246	216.9
[M+Na]+	512.14440	220.5
[M-H]-	488.14790	223.3
[M+NH4]+	507.18900	221.3
[M+K]+	528.11834	213.5
[M+H-H2O]+	472.15244	202.9
[M+HCOO]-	534.15338	230.8
[M+CH3COO]-	548.16903	238.8
[M+Na-2H]-	510.12985	215.3
[M]+	489.15463	211.4
[M]-	489.15573	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16246

216.9

[M+Na]+

512.14440

220.5

[M-H]-

488.14790

223.3

[M+NH4]+

507.18900

221.3

[M+K]+

528.11834

213.5

[M+H-H2O]+

472.15244

202.9

[M+HCOO]-

534.15338

230.8

[M+CH3COO]-

548.16903

238.8

[M+Na-2H]-

510.12985

215.3

[M]+

489.15463

211.4

[M]-

489.15573

211.4

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

3-biphenyl-4-yl-(2s)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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