CID 176472484

2-[[2-carboxy-2-(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic acid

Structural Information

Molecular Formula
C13H20O10
SMILES
C=CC(=O)OCC(CO)(COCC(CO)(CO)C(=O)O)C(=O)O
InChI
InChI=1S/C13H20O10/c1-2-9(17)23-8-13(5-16,11(20)21)7-22-6-12(3-14,4-15)10(18)19/h2,14-16H,1,3-8H2,(H,18,19)(H,20,21)
InChIKey
DTBJIOWNZFZBHJ-UHFFFAOYSA-N
Compound name
2-[[2-carboxy-2-(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.10565 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.112926 169.7
[M+Na]+ 359.094868 170.7
[M-H]- 335.098374 170.6
[M+NH4]+ 354.139473 169.1
[M+K]+ 375.068808 171.6
[M+H-H2O]+ 319.102910 164.8
[M+HCOO]- 381.103851 176.0
[M+CH3COO]- 395.119501 196.8
[M+Na-2H]- 357.080316 170.6
[M]+ 336.10510142 167.8
[M]- 336.10619858 167.8
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.