CID 4408

229472-51-9

Structural Information

Molecular Formula
C12H19O10P
SMILES
C(CC(=O)O)C(CP(=O)(CC(CCC(=O)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey
SGRJLTOOQLQDRH-UHFFFAOYSA-N
Compound name
2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

313
Patents

354.0716 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07888 175.7
[M+Na]+ 377.06082 179.2
[M-H]- 353.06432 179.4
[M+NH4]+ 372.10542 180.0
[M+K]+ 393.03476 172.3
[M+H-H2O]+ 337.06886 167.6
[M+HCOO]- 399.06980 176.2
[M+CH3COO]- 413.08545 202.9
[M+Na-2H]- 375.04627 165.9
[M]+ 354.07105 171.5
[M]- 354.07215 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe