PubChemLite - Ahpba deriv. 21 (C28H33ClF3N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC(=CC=C2)C(F)(F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C28H33ClF3N3O5/c1-15-19(9-6-10-22(15)36)24(38)33-20(12-16-7-5-8-17(11-16)28(30,31)32)23(37)26(40)35-14-18(29)13-21(35)25(39)34-27(2,3)4/h5-11,18,20-21,23,36-37H,12-14H2,1-4H3,(H,33,38)(H,34,39)/t18-,20-,21-,23-/m0/s1

InChIKey

PJPBQAXUUJITSM-ROQCDXFCSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]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]+	584.21333	231.6
[M+Na]+	606.19527	233.4
[M-H]-	582.19877	233.5
[M+NH4]+	601.23987	234.3
[M+K]+	622.16921	229.1
[M+H-H2O]+	566.20331	222.2
[M+HCOO]-	628.20425	234.5
[M+CH3COO]-	642.21990	255.9
[M+Na-2H]-	604.18072	224.1
[M]+	583.20550	228.8
[M]-	583.20660	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.21333

231.6

[M+Na]+

606.19527

233.4

[M-H]-

582.19877

233.5

[M+NH4]+

601.23987

234.3

[M+K]+

622.16921

229.1

[M+H-H2O]+

566.20331

222.2

[M+HCOO]-

628.20425

234.5

[M+CH3COO]-

642.21990

255.9

[M+Na-2H]-

604.18072

224.1

[M]+

583.20550

228.8

[M]-

583.20660

228.8

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

Ahpba deriv. 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe