CID 37821

Betanidin sulfate

Structural Information

Molecular Formula
C18H15N2O8
SMILES
C1C([NH+]=C(C=C1C=CN2C3=CC(=C(C=C3C=C2C(=O)O)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,5-7,11,21-22H,4H2,(H,23,24)(H,25,26)(H,27,28)/p+1
InChIKey
KFWWGRARDCXHQX-UHFFFAOYSA-O
Compound name
4-[2-(2-carboxy-5,6-dihydroxyindol-1-yl)ethenyl]-2,3-dihydropyridin-1-ium-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

387.08286 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09014 185.7
[M+Na]+ 410.07208 192.2
[M-H]- 386.07558 184.7
[M+NH4]+ 405.11668 192.5
[M+K]+ 426.04602 181.9
[M+H-H2O]+ 370.08012 181.4
[M+HCOO]- 432.08106 196.0
[M+CH3COO]- 446.09671 200.4
[M+Na-2H]- 408.05753 185.8
[M]+ 387.08231 183.6
[M]- 387.08341 183.6
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.