CID 134812241

21-carboxy-heneicosanyl pentadecanoate

Structural Information

Molecular Formula
C36H70O4
SMILES
CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C36H70O4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36(39)40-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35(37)38/h2-34H2,1H3,(H,37,38)
InChIKey
QWGIYAJQBKFYNB-UHFFFAOYSA-N
Compound name
21-pentadecanoyloxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.5274 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.53468 254.2
[M+Na]+ 589.51662 258.6
[M-H]- 565.52012 237.6
[M+NH4]+ 584.56122 253.7
[M+K]+ 605.49056 259.9
[M+H-H2O]+ 549.52466 253.5
[M+HCOO]- 611.52560 258.2
[M+CH3COO]- 625.54125 259.4
[M+Na-2H]- 587.50207 237.5
[M]+ 566.52685 253.5
[M]- 566.52795 253.5
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.