PubChemLite - Chembl4475066 (C29H29FN2O3)

Structural Information

Molecular Formula

SMILES

CC(=O)/C=C/[C@H](CCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C29H29FN2O3/c1-21(33)12-18-26(19-13-22-8-4-2-5-9-22)31-29(35)27(20-23-10-6-3-7-11-23)32-28(34)24-14-16-25(30)17-15-24/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,31,35)(H,32,34)/b18-12+/t26-,27+/m1/s1

InChIKey

GJMFJSMWCBYWQN-MOKQZDJKSA-N

Compound name

4-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide

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]+	473.22350	218.3
[M+Na]+	495.20544	218.0
[M-H]-	471.20894	224.4
[M+NH4]+	490.25004	223.6
[M+K]+	511.17938	212.3
[M+H-H2O]+	455.21348	206.0
[M+HCOO]-	517.21442	235.9
[M+CH3COO]-	531.23007	241.6
[M+Na-2H]-	493.19089	214.6
[M]+	472.21567	215.7
[M]-	472.21677	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.22350

218.3

[M+Na]+

495.20544

218.0

[M-H]-

471.20894

224.4

[M+NH4]+

490.25004

223.6

[M+K]+

511.17938

212.3

[M+H-H2O]+

455.21348

206.0

[M+HCOO]-

517.21442

235.9

[M+CH3COO]-

531.23007

241.6

[M+Na-2H]-

493.19089

214.6

[M]+

472.21567

215.7

[M]-

472.21677

215.7

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

Chembl4475066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe