CID 3065981

109345-54-2

Structural Information

Molecular Formula
C13H13N2O7P
SMILES
C1C(NC(C2=C1C3=CC=CC=C3N2)(C(=O)O)C(=O)O)P(=O)(O)O
InChI
InChI=1S/C13H13N2O7P/c16-11(17)13(12(18)19)10-7(5-9(15-13)23(20,21)22)6-3-1-2-4-8(6)14-10/h1-4,9,14-15H,5H2,(H,16,17)(H,18,19)(H2,20,21,22)
InChIKey
HPCNRZRKFWZMPA-UHFFFAOYSA-N
Compound name
3-phosphono-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.04605 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05333 173.6
[M+Na]+ 363.03527 179.9
[M-H]- 339.03877 167.9
[M+NH4]+ 358.07987 185.9
[M+K]+ 379.00921 176.4
[M+H-H2O]+ 323.04331 166.7
[M+HCOO]- 385.04425 186.8
[M+CH3COO]- 399.05990 196.4
[M+Na-2H]- 361.02072 175.2
[M]+ 340.04550 170.5
[M]- 340.04660 170.5
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.