PubChemLite - Ezatiostat (C27H35N3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)OCC)N

InChI

InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1

InChIKey

GWEJFLVSOGNLSS-WPFOTENUSA-N

Compound name

ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

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]+	530.23198	229.8
[M+Na]+	552.21392	225.7
[M-H]-	528.21742	232.7
[M+NH4]+	547.25852	232.6
[M+K]+	568.18786	223.9
[M+H-H2O]+	512.22196	218.9
[M+HCOO]-	574.22290	241.6
[M+CH3COO]-	588.23855	251.4
[M+Na-2H]-	550.19937	223.3
[M]+	529.22415	233.2
[M]-	529.22525	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23198

229.8

[M+Na]+

552.21392

225.7

[M-H]-

528.21742

232.7

[M+NH4]+

547.25852

232.6

[M+K]+

568.18786

223.9

[M+H-H2O]+

512.22196

218.9

[M+HCOO]-

574.22290

241.6

[M+CH3COO]-

588.23855

251.4

[M+Na-2H]-

550.19937

223.3

[M]+

529.22415

233.2

[M]-

529.22525

233.2

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

Ezatiostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe