CID 135545171

9rks220q8e

Structural Information

Molecular Formula
C13H17N2O9P
SMILES
CC1=NC=C(C(=C1O)C=N[C@@H](CCC(=O)O)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1
InChIKey
ZZRWFCMLYWHYGX-JTQLQIEISA-N
Compound name
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

376.06717 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07445 178.8
[M+Na]+ 399.05639 182.8
[M-H]- 375.05989 174.7
[M+NH4]+ 394.10099 186.3
[M+K]+ 415.03033 182.6
[M+H-H2O]+ 359.06443 169.4
[M+HCOO]- 421.06537 198.6
[M+CH3COO]- 435.08102 211.5
[M+Na-2H]- 397.04184 176.8
[M]+ 376.06662 182.1
[M]- 376.06772 182.1
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.