PubChemLite - Agg-523 (C28H29FN2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=C(C=C1)F)NC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1

InChIKey

JWQMTWCFNZSLNR-DEOSSOPVSA-N

Compound name

(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic 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]+	477.21840	215.6
[M+Na]+	499.20034	216.3
[M-H]-	475.20384	221.1
[M+NH4]+	494.24494	220.5
[M+K]+	515.17428	211.8
[M+H-H2O]+	459.20838	204.3
[M+HCOO]-	521.20932	231.5
[M+CH3COO]-	535.22497	240.9
[M+Na-2H]-	497.18579	213.9
[M]+	476.21057	213.6
[M]-	476.21167	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21840

215.6

[M+Na]+

499.20034

216.3

[M-H]-

475.20384

221.1

[M+NH4]+

494.24494

220.5

[M+K]+

515.17428

211.8

[M+H-H2O]+

459.20838

204.3

[M+HCOO]-

521.20932

231.5

[M+CH3COO]-

535.22497

240.9

[M+Na-2H]-

497.18579

213.9

[M]+

476.21057

213.6

[M]-

476.21167

213.6

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

Agg-523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe