CID 101527487

5-sahsa

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

566.5274 Da
Monoisotopic Mass

15.5
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

literature stripe

Patent stripe

patents stripe