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]+ 360.961716 177.5
[M+Na]+ 382.943658 188.3
[M-H]- 358.947164 180.6
[M+NH4]+ 377.988263 191.5
[M+K]+ 398.917598 183.0
[M+H-H2O]+ 342.951700 174.4
[M+HCOO]- 404.952641 182.5
[M+CH3COO]- 418.968291 200.2
[M+Na-2H]- 380.929106 178.8
[M]+ 359.95389142 183.4
[M]- 359.95498858 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.