PubChemLite - 3-fluorobenzoyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu (C26H31ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)F)O)Cl

InChI

InChI=1S/C26H31ClFN3O4/c1-26(2,3)30-24(34)21-14-18(27)15-31(21)25(35)22(32)20(12-16-8-5-4-6-9-16)29-23(33)17-10-7-11-19(28)13-17/h4-11,13,18,20-22,32H,12,14-15H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-,22-/m0/s1

InChIKey

NKYTVGZHSVIZAY-QESAQDPVSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(3-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxamide

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]+	504.20598	218.9
[M+Na]+	526.18792	220.0
[M-H]-	502.19142	223.9
[M+NH4]+	521.23252	224.9
[M+K]+	542.16186	215.4
[M+H-H2O]+	486.19596	209.7
[M+HCOO]-	548.19690	227.2
[M+CH3COO]-	562.21255	242.5
[M+Na-2H]-	524.17337	212.7
[M]+	503.19815	217.5
[M]-	503.19925	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.20598

218.9

[M+Na]+

526.18792

220.0

[M-H]-

502.19142

223.9

[M+NH4]+

521.23252

224.9

[M+K]+

542.16186

215.4

[M+H-H2O]+

486.19596

209.7

[M+HCOO]-

548.19690

227.2

[M+CH3COO]-

562.21255

242.5

[M+Na-2H]-

524.17337

212.7

[M]+

503.19815

217.5

[M]-

503.19925

217.5

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

3-fluorobenzoyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe