CID 176472611

2-[[2-carboxy-2-(hydroxymethyl)-3-(8-methylnonanoyloxy)propoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic acid

Structural Information

Molecular Formula
C20H36O10
SMILES
CC(C)CCCCCCC(=O)OCC(CO)(COCC(CO)(CO)C(=O)O)C(=O)O
InChI
InChI=1S/C20H36O10/c1-15(2)7-5-3-4-6-8-16(24)30-14-20(11-23,18(27)28)13-29-12-19(9-21,10-22)17(25)26/h15,21-23H,3-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKey
RXVFCZBZBGCKIO-UHFFFAOYSA-N
Compound name
2-[[2-carboxy-2-(hydroxymethyl)-3-(8-methylnonanoyloxy)propoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.23083 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.238106 196.6
[M+Na]+ 459.220048 197.5
[M-H]- 435.223554 196.8
[M+NH4]+ 454.264653 198.1
[M+K]+ 475.193988 195.5
[M+H-H2O]+ 419.228090 191.5
[M+HCOO]- 481.229031 198.0
[M+CH3COO]- 495.244681 218.7
[M+Na-2H]- 457.205496 184.6
[M]+ 436.23028142 195.9
[M]- 436.23137858 195.9
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.