PubChemLite - Ahpba deriv. 15 (C27H33ClFN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C27H33ClFN3O5/c1-15-18(9-7-11-22(15)33)24(35)30-20(12-16-8-5-6-10-19(16)29)23(34)26(37)32-14-17(28)13-21(32)25(36)31-27(2,3)4/h5-11,17,20-21,23,33-34H,12-14H2,1-4H3,(H,30,35)(H,31,36)/t17-,20-,21-,23-/m0/s1

InChIKey

JNTLEWGUIHZYBE-GCBQAYLCSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(2-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]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]+	534.21658	224.9
[M+Na]+	556.19852	226.6
[M-H]-	532.20202	229.3
[M+NH4]+	551.24312	229.5
[M+K]+	572.17246	222.4
[M+H-H2O]+	516.20656	216.6
[M+HCOO]-	578.20750	231.6
[M+CH3COO]-	592.22315	248.3
[M+Na-2H]-	554.18397	217.0
[M]+	533.20875	224.4
[M]-	533.20985	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.21658

224.9

[M+Na]+

556.19852

226.6

[M-H]-

532.20202

229.3

[M+NH4]+

551.24312

229.5

[M+K]+

572.17246

222.4

[M+H-H2O]+

516.20656

216.6

[M+HCOO]-

578.20750

231.6

[M+CH3COO]-

592.22315

248.3

[M+Na-2H]-

554.18397

217.0

[M]+

533.20875

224.4

[M]-

533.20985

224.4

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

Ahpba deriv. 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe