CID 5310939

Ezatiostat

Structural Information

Molecular Formula
C27H35N3O6S
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

compound 2d structure
2
Annotation Hits

34
References

330
Patents

529.2247 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.23198 223.3
[M+Na]+ 552.21392 226.2
[M+NH4]+ 547.25852 224.7
[M+K]+ 568.18786 222.3
[M-H]- 528.21742 223.8
[M+Na-2H]- 550.19937 225.3
[M]+ 529.22415 223.4
[M]- 529.22525 223.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe