CID 91820329

Mmgt

Structural Information

Molecular Formula
C14H18N2O4S2
SMILES
CN1C(=O)[C@@]2(CC3=CC=C[C@@H]([C@H]3N2C(=O)[C@@]1(CO)S)O)SC
InChI
InChI=1S/C14H18N2O4S2/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1
InChIKey
KGDXJAMCZBMXFU-DUBDDPSESA-N
Compound name
(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-10a-methylsulfanyl-3-sulfanyl-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

342.0708 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07808 176.1
[M+Na]+ 365.06002 184.6
[M+NH4]+ 360.10462 185.4
[M+K]+ 381.03396 174.5
[M-H]- 341.06352 174.9
[M+Na-2H]- 363.04547 178.1
[M]+ 342.07025 178.0
[M]- 342.07135 178.0
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

No patent data available for this compound.