PubChemLite - Ahpba deriv. 22 (C27H34ClN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34ClN3O6/c1-15-19(6-5-7-22(15)33)24(35)29-20(12-16-8-10-18(32)11-9-16)23(34)26(37)31-14-17(28)13-21(31)25(36)30-27(2,3)4/h5-11,17,20-21,23,32-34H,12-14H2,1-4H3,(H,29,35)(H,30,36)/t17-,20-,21-,23-/m0/s1

InChIKey

BORBJWKYKJPMOQ-GCBQAYLCSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-hydroxyphenyl)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]+	532.22088	224.0
[M+Na]+	554.20282	224.7
[M-H]-	530.20632	228.4
[M+NH4]+	549.24742	227.9
[M+K]+	570.17676	221.4
[M+H-H2O]+	514.21086	216.8
[M+HCOO]-	576.21180	230.4
[M+CH3COO]-	590.22745	246.2
[M+Na-2H]-	552.18827	216.7
[M]+	531.21305	224.0
[M]-	531.21415	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.22088

224.0

[M+Na]+

554.20282

224.7

[M-H]-

530.20632

228.4

[M+NH4]+

549.24742

227.9

[M+K]+

570.17676

221.4

[M+H-H2O]+

514.21086

216.8

[M+HCOO]-

576.21180

230.4

[M+CH3COO]-

590.22745

246.2

[M+Na-2H]-

552.18827

216.7

[M]+

531.21305

224.0

[M]-

531.21415

224.0

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

Ahpba deriv. 22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe