PubChemLite - Allophenylnorstatine deriv. 8 (C30H41N3O5S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=CC=C1)CC)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/C30H41N3O5S/c1-6-21-14-11-15-22(7-2)27(21)38-17-25(34)31-23(16-20-12-9-8-10-13-20)26(35)29(37)33-19-39-18-24(33)28(36)32-30(3,4)5/h8-15,23-24,26,35H,6-7,16-19H2,1-5H3,(H,31,34)(H,32,36)/t23-,24-,26-/m0/s1

InChIKey

UXIZNKGRWHSJDJ-GNKBHMEESA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-diethylphenoxy)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]+	556.28398	235.7
[M+Na]+	578.26592	233.4
[M-H]-	554.26942	240.8
[M+NH4]+	573.31052	238.9
[M+K]+	594.23986	230.4
[M+H-H2O]+	538.27396	226.5
[M+HCOO]-	600.27490	243.1
[M+CH3COO]-	614.29055	253.4
[M+Na-2H]-	576.25137	228.2
[M]+	555.27615	237.7
[M]-	555.27725	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.28398

235.7

[M+Na]+

578.26592

233.4

[M-H]-

554.26942

240.8

[M+NH4]+

573.31052

238.9

[M+K]+

594.23986

230.4

[M+H-H2O]+

538.27396

226.5

[M+HCOO]-

600.27490

243.1

[M+CH3COO]-

614.29055

253.4

[M+Na-2H]-

576.25137

228.2

[M]+

555.27615

237.7

[M]-

555.27725

237.7

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

Allophenylnorstatine deriv. 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe