CID 77483

3875-70-5

Structural Information

Molecular Formula
C16H12N2O8S2
SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12N2O8S2/c19-27(20,21)25-15-9-5-1-3-7-11(9)17-13(15)14-16(26-28(22,23)24)10-6-2-4-8-12(10)18-14/h1-8,17-18H,(H,19,20,21)(H,22,23,24)
InChIKey
OENFPODHAPSOMQ-UHFFFAOYSA-N
Compound name
[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

424.0035 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.01078 192.9
[M+Na]+ 446.99272 202.8
[M+NH4]+ 442.03732 196.4
[M+K]+ 462.96666 200.5
[M-H]- 422.99622 191.0
[M+Na-2H]- 444.97817 195.7
[M]+ 424.00295 194.4
[M]- 424.00405 194.4
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

patents stripe