CID 60973

Octadecanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

Structural Information

Molecular Formula
C23H46O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h24-26H,2-21H2,1H3
InChIKey
TXQVDVNAKHFQPP-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12781
Patents

402.33453 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.34181 209.6
[M+Na]+ 425.32375 208.6
[M-H]- 401.32725 202.6
[M+NH4]+ 420.36835 203.0
[M+K]+ 441.29769 204.4
[M+H-H2O]+ 385.33179 202.5
[M+HCOO]- 447.33273 215.5
[M+CH3COO]- 461.34838 219.7
[M+Na-2H]- 423.30920 206.2
[M]+ 402.33398 216.9
[M]- 402.33508 216.9
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