CID 208170

(z)-n-(4-(2-mercaptoethylamino)butyl)-1,2-cyclohexanedicarboximide monosodium phosphate

Structural Information

Molecular Formula
C14H25N2O5PS
SMILES
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCNCCSP(=O)(O)O
InChI
InChI=1S/C14H25N2O5PS/c17-13-11-5-1-2-6-12(11)14(18)16(13)9-4-3-7-15-8-10-23-22(19,20)21/h11-12,15H,1-10H2,(H2,19,20,21)/t11-,12+
InChIKey
KOGGCZGRLDPVBU-TXEJJXNPSA-N
Compound name
2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1222 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12948 180.1
[M+Na]+ 387.11142 182.8
[M-H]- 363.11492 177.6
[M+NH4]+ 382.15602 193.2
[M+K]+ 403.08536 179.3
[M+H-H2O]+ 347.11946 171.9
[M+HCOO]- 409.12040 194.7
[M+CH3COO]- 423.13605 210.8
[M+Na-2H]- 385.09687 176.9
[M]+ 364.12165 180.7
[M]- 364.12275 180.7
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.