CID 168300440

Ns00073784

Structural Information

Molecular Formula
C14H20N3O8P
SMILES
CC1=NC=C(C(=C1O)CN=C(/C=C\OCCN)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2-,17-12?
InChIKey
OBCQKAZQAHYUOZ-ZVNFKWIRSA-N
Compound name
(Z)-4-(2-aminoethoxy)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.09882 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10610 185.2
[M+Na]+ 412.08804 188.7
[M-H]- 388.09154 181.7
[M+NH4]+ 407.13264 192.5
[M+K]+ 428.06198 187.6
[M+H-H2O]+ 372.09608 175.0
[M+HCOO]- 434.09702 207.3
[M+CH3COO]- 448.11267 217.8
[M+Na-2H]- 410.07349 183.3
[M]+ 389.09827 187.8
[M]- 389.09937 187.8
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.