CID 101527463

4-pahsa

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

538.4961 Da
Monoisotopic Mass

14.6
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

No literature data available for this compound.

Patent stripe

patents stripe