CID 3038163

S-2-(2-(cis-1,2-cyclohexanedicarboximido)ethylamino)-ethyl sodium hydrogen phosphorothioate

Structural Information

Molecular Formula
C12H21N2O5PS
SMILES
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCNCCSP(=O)(O)O
InChI
InChI=1S/C12H21N2O5PS/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-21-20(17,18)19/h9-10,13H,1-8H2,(H2,17,18,19)/t9-,10+
InChIKey
FZZYTFNDLUETAP-AOOOYVTPSA-N
Compound name
2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09088 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09816 171.5
[M+Na]+ 359.08010 175.1
[M-H]- 335.08360 169.4
[M+NH4]+ 354.12470 185.7
[M+K]+ 375.05404 172.0
[M+H-H2O]+ 319.08814 163.7
[M+HCOO]- 381.08908 186.8
[M+CH3COO]- 395.10473 204.8
[M+Na-2H]- 357.06555 169.2
[M]+ 336.09033 171.4
[M]- 336.09143 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.