CID 132274781

Rmt

Structural Information

Molecular Formula
C15H21N2O9P
SMILES
CC1=NC=C(C(=C1O)CNC2CC(C[C@H]2C(=O)O)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C15H21N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h4,8,10,12,17-18H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/t8?,10-,12?/m1/s1
InChIKey
XPLXUNMSUTXKTP-KRBLXSNTSA-N
Compound name
(3R)-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopentane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.09848 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10576 185.2
[M+Na]+ 427.08770 187.9
[M-H]- 403.09120 183.0
[M+NH4]+ 422.13230 192.6
[M+K]+ 443.06164 187.2
[M+H-H2O]+ 387.09574 176.3
[M+HCOO]- 449.09668 202.5
[M+CH3COO]- 463.11233 215.7
[M+Na-2H]- 425.07315 180.8
[M]+ 404.09793 184.7
[M]- 404.09903 184.7
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.