PubChemLite - Allophenylnorstatine deriv. 4 (C27H35N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C27H35N3O5S/c1-18-10-12-20(13-11-18)35-15-23(31)28-21(14-19-8-6-5-7-9-19)24(32)26(34)30-17-36-16-22(30)25(33)29-27(2,3)4/h5-13,21-22,24,32H,14-17H2,1-4H3,(H,28,31)(H,29,33)/t21-,22-,24-/m0/s1

InChIKey

UPOQLBYNLZAKKI-FIXSFTCYSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[2-(4-methylphenoxy)acetyl]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]+	514.23702	223.3
[M+Na]+	536.21896	221.7
[M-H]-	512.22246	228.7
[M+NH4]+	531.26356	228.0
[M+K]+	552.19290	219.0
[M+H-H2O]+	496.22700	214.4
[M+HCOO]-	558.22794	231.8
[M+CH3COO]-	572.24359	243.5
[M+Na-2H]-	534.20441	217.8
[M]+	513.22919	224.0
[M]-	513.23029	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.23702

223.3

[M+Na]+

536.21896

221.7

[M-H]-

512.22246

228.7

[M+NH4]+

531.26356

228.0

[M+K]+

552.19290

219.0

[M+H-H2O]+

496.22700

214.4

[M+HCOO]-

558.22794

231.8

[M+CH3COO]-

572.24359

243.5

[M+Na-2H]-

534.20441

217.8

[M]+

513.22919

224.0

[M]-

513.23029

224.0

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

Allophenylnorstatine deriv. 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe