PubChemLite - Chembl113810 (C27H34ClN3O6)

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=C(C(=CC=C3)OC)O)O)Cl

InChI

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

InChIKey

QCUVBKBFHLESBR-UDSSINMLSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(2-hydroxy-3-methoxybenzoyl)amino]-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]+	532.22088	224.0
[M+Na]+	554.20282	224.4
[M-H]-	530.20632	229.4
[M+NH4]+	549.24742	228.3
[M+K]+	570.17676	221.5
[M+H-H2O]+	514.21086	216.2
[M+HCOO]-	576.21180	231.9
[M+CH3COO]-	590.22745	246.7
[M+Na-2H]-	552.18827	217.8
[M]+	531.21305	225.4
[M]-	531.21415	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.22088

224.0

[M+Na]+

554.20282

224.4

[M-H]-

530.20632

229.4

[M+NH4]+

549.24742

228.3

[M+K]+

570.17676

221.5

[M+H-H2O]+

514.21086

216.2

[M+HCOO]-

576.21180

231.9

[M+CH3COO]-

590.22745

246.7

[M+Na-2H]-

552.18827

217.8

[M]+

531.21305

225.4

[M]-

531.21415

225.4

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

Chembl113810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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