CID 129626626

P2cmn

Structural Information

Molecular Formula
C12H15NO11P
SMILES
C1=C(C=[N+](C=C1C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
InChI
InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p+1/t7-,8-,9-,10-/m1/s1
InChIKey
QZWRRRIWSQHKCZ-ZYUZMQFOSA-O
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

380.03827 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04555 175.1
[M+Na]+ 403.02749 178.8
[M-H]- 379.03099 173.1
[M+NH4]+ 398.07209 181.2
[M+K]+ 419.00143 174.1
[M+H-H2O]+ 363.03553 169.4
[M+HCOO]- 425.03647 189.9
[M+CH3COO]- 439.05212 196.3
[M+Na-2H]- 401.01294 176.1
[M]+ 380.03772 174.4
[M]- 380.03882 174.4
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.