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

44
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

literature stripe

Patent stripe

patents stripe