PubChemLite - Allophenylnorstatine deriv. 1 (C26H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=CC=CC=C3)O

InChI

InChI=1S/C26H33N3O5S/c1-26(2,3)28-24(32)21-16-35-17-29(21)25(33)23(31)20(14-18-10-6-4-7-11-18)27-22(30)15-34-19-12-8-5-9-13-19/h4-13,20-21,23,31H,14-17H2,1-3H3,(H,27,30)(H,28,32)/t20-,21-,23-/m0/s1

InChIKey

JYRALUMTCIVLJG-FUDKSRODSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-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]+	500.22136	219.0
[M+Na]+	522.20330	217.0
[M-H]-	498.20680	224.2
[M+NH4]+	517.24790	224.0
[M+K]+	538.17724	214.4
[M+H-H2O]+	482.21134	210.0
[M+HCOO]-	544.21228	227.9
[M+CH3COO]-	558.22793	239.3
[M+Na-2H]-	520.18875	214.5
[M]+	499.21353	218.9
[M]-	499.21463	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22136

219.0

[M+Na]+

522.20330

217.0

[M-H]-

498.20680

224.2

[M+NH4]+

517.24790

224.0

[M+K]+

538.17724

214.4

[M+H-H2O]+

482.21134

210.0

[M+HCOO]-

544.21228

227.9

[M+CH3COO]-

558.22793

239.3

[M+Na-2H]-

520.18875

214.5

[M]+

499.21353

218.9

[M]-

499.21463

218.9

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

Allophenylnorstatine deriv. 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe