CID 86290202

12-pahsa

Structural Information

Molecular Formula
C34H66O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKey
XXHBLSWAKHZVLN-UHFFFAOYSA-N
Compound name
12-hexadecanoyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

538.4961 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.50338 246.7
[M+Na]+ 561.48532 252.0
[M-H]- 537.48882 232.4
[M+NH4]+ 556.52992 247.8
[M+K]+ 577.45926 252.9
[M+H-H2O]+ 521.49336 246.8
[M+HCOO]- 583.49430 249.0
[M+CH3COO]- 597.50995 254.5
[M+Na-2H]- 559.47077 231.5
[M]+ 538.49555 246.2
[M]- 538.49665 246.2
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