CID 72048

Bicisate

Structural Information

Molecular Formula
C12H24N2O4S2
SMILES
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC
InChI
InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKey
RZQNBTMGBODDSK-UWVGGRQHSA-N
Compound name
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

705
References

300
Patents

324.11774 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.125016 175.2
[M+Na]+ 347.106958 176.3
[M-H]- 323.110464 173.3
[M+NH4]+ 342.151563 188.4
[M+K]+ 363.080898 173.9
[M+H-H2O]+ 307.115000 167.2
[M+HCOO]- 369.115941 184.2
[M+CH3COO]- 383.131591 211.3
[M+Na-2H]- 345.092406 171.2
[M]+ 324.11719142 180.9
[M]- 324.11828858 180.9
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