PubChemLite - Allophenylnorstatine deriv. 6 (C29H39N3O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O)C

InChI

InChI=1S/C29H39N3O5S/c1-6-21-14-10-11-19(2)26(21)37-16-24(33)30-22(15-20-12-8-7-9-13-20)25(34)28(36)32-18-38-17-23(32)27(35)31-29(3,4)5/h7-14,22-23,25,34H,6,15-18H2,1-5H3,(H,30,33)(H,31,35)/t22-,23-,25-/m0/s1

InChIKey

OLOASAZQPBKSCT-LSQMVHIFSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-ethyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-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]+	542.26833	231.6
[M+Na]+	564.25027	229.9
[M-H]-	540.25377	236.9
[M+NH4]+	559.29487	235.4
[M+K]+	580.22421	226.9
[M+H-H2O]+	524.25831	222.7
[M+HCOO]-	586.25925	239.4
[M+CH3COO]-	600.27490	250.6
[M+Na-2H]-	562.23572	224.6
[M]+	541.26050	233.4
[M]-	541.26160	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.26833

231.6

[M+Na]+

564.25027

229.9

[M-H]-

540.25377

236.9

[M+NH4]+

559.29487

235.4

[M+K]+

580.22421

226.9

[M+H-H2O]+

524.25831

222.7

[M+HCOO]-

586.25925

239.4

[M+CH3COO]-

600.27490

250.6

[M+Na-2H]-

562.23572

224.6

[M]+

541.26050

233.4

[M]-

541.26160

233.4

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

Allophenylnorstatine deriv. 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe