PubChemLite - L-phenylalanine, n-[2-[[4-(3-carboxyphenoxy)-2-(trifluoromethyl)phenyl]amino]-2-oxoethyl]- (C25H21F3N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NCC(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)C(=O)O)C(F)(F)F

InChI

InChI=1S/C25H21F3N2O6/c26-25(27,28)19-13-18(36-17-8-4-7-16(12-17)23(32)33)9-10-20(19)30-22(31)14-29-21(24(34)35)11-15-5-2-1-3-6-15/h1-10,12-13,21,29H,11,14H2,(H,30,31)(H,32,33)(H,34,35)/t21-/m0/s1

InChIKey

QJOBATWTMZVWPK-NRFANRHFSA-N

Compound name

3-[4-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]acetyl]amino]-3-(trifluoromethyl)phenoxy]benzoic 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]+	503.14244	212.9
[M+Na]+	525.12438	215.0
[M-H]-	501.12788	215.2
[M+NH4]+	520.16898	216.0
[M+K]+	541.09832	211.3
[M+H-H2O]+	485.13242	200.1
[M+HCOO]-	547.13336	226.5
[M+CH3COO]-	561.14901	241.2
[M+Na-2H]-	523.10983	211.0
[M]+	502.13461	209.2
[M]-	502.13571	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14244

212.9

[M+Na]+

525.12438

215.0

[M-H]-

501.12788

215.2

[M+NH4]+

520.16898

216.0

[M+K]+

541.09832

211.3

[M+H-H2O]+

485.13242

200.1

[M+HCOO]-

547.13336

226.5

[M+CH3COO]-

561.14901

241.2

[M+Na-2H]-

523.10983

211.0

[M]+

502.13461

209.2

[M]-

502.13571

209.2

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

L-phenylalanine, n-[2-[[4-(3-carboxyphenoxy)-2-(trifluoromethyl)phenyl]amino]-2-oxoethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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