CID 101527486

4-sahsa

Structural Information

Molecular Formula
C36H70O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)40-34(32-33-35(37)38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKey
WKXMFXABPFNGEX-UHFFFAOYSA-N
Compound name
4-octadecanoyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.5274 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.53468 253.6
[M+Na]+ 589.51662 258.5
[M-H]- 565.52012 238.6
[M+NH4]+ 584.56122 254.7
[M+K]+ 605.49056 260.3
[M+H-H2O]+ 549.52466 253.5
[M+HCOO]- 611.52560 255.2
[M+CH3COO]- 625.54125 260.0
[M+Na-2H]- 587.50207 237.5
[M]+ 566.52685 253.0
[M]- 566.52795 253.0
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.