CID 122163871

1955553-07-7

Structural Information

Molecular Formula
C12H19NO6S
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CS(=O)(=O)C[C@@]2(C1)C(=O)O
InChI
InChI=1S/C12H19NO6S/c1-11(2,3)19-10(16)13-4-8-5-20(17,18)7-12(8,6-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12-/m1/s1
InChIKey
JVVJJSONLLTUBZ-PRHODGIISA-N
Compound name
(3aS,6aR)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.09332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10060 166.7
[M+Na]+ 328.08254 174.3
[M-H]- 304.08604 168.5
[M+NH4]+ 323.12714 188.6
[M+K]+ 344.05648 173.6
[M+H-H2O]+ 288.09058 165.3
[M+HCOO]- 350.09152 177.6
[M+CH3COO]- 364.10717 194.0
[M+Na-2H]- 326.06799 168.2
[M]+ 305.09277 170.8
[M]- 305.09387 170.8
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.