CID 122391252

D-luciferin o-sulfate

Structural Information

Molecular Formula
C11H8N2O6S3
SMILES
C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/t7-/m1/s1
InChIKey
LPKFAQWRYNJJRB-SSDOTTSWSA-N
Compound name
(4S)-2-(6-sulfooxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.95444 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.96172 177.5
[M+Na]+ 382.94366 188.3
[M-H]- 358.94716 180.6
[M+NH4]+ 377.98826 191.5
[M+K]+ 398.91760 183.0
[M+H-H2O]+ 342.95170 174.4
[M+HCOO]- 404.95264 182.5
[M+CH3COO]- 418.96829 200.2
[M+Na-2H]- 380.92911 178.8
[M]+ 359.95389 183.4
[M]- 359.95499 183.4
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.