CID 3708

Indirubin-5-sulfonate

Structural Information

Molecular Formula
C16H10N2O5S
SMILES
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O
InChI
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)
InChIKey
BYYOTMYLPPUWCF-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

123
Patents

342.03104 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.03832 176.6
[M+Na]+ 365.02026 189.5
[M-H]- 341.02376 181.5
[M+NH4]+ 360.06486 192.1
[M+K]+ 380.99420 183.4
[M+H-H2O]+ 325.02830 172.1
[M+HCOO]- 387.02924 190.9
[M+CH3COO]- 401.04489 188.2
[M+Na-2H]- 363.00571 179.6
[M]+ 342.03049 182.1
[M]- 342.03159 182.1
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

patents stripe