CID 135512024

Indirubin-3'-monoxime-5-sulphonic acid

Structural Information

Molecular Formula
C16H11N3O5S
SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=C(C=C4)S(=O)(=O)O)O)N=O
InChI
InChI=1S/C16H11N3O5S/c20-16-13(10-7-8(25(22,23)24)5-6-12(10)18-16)15-14(19-21)9-3-1-2-4-11(9)17-15/h1-7,17-18,20H,(H,22,23,24)
InChIKey
BZZVPFDMEVQJTI-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

357.04193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04921 178.3
[M+Na]+ 380.03115 191.0
[M-H]- 356.03465 183.5
[M+NH4]+ 375.07575 192.8
[M+K]+ 396.00509 184.9
[M+H-H2O]+ 340.03919 173.3
[M+HCOO]- 402.04013 194.8
[M+CH3COO]- 416.05578 189.8
[M+Na-2H]- 378.01660 183.3
[M]+ 357.04138 184.5
[M]- 357.04248 184.5
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.