CID 129824367

9-hydroxytridecyl docosanoate

Structural Information

Molecular Formula
C35H70O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O
InChI
InChI=1S/C35H70O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32-35(37)38-33-29-26-23-22-24-27-31-34(36)30-6-4-2/h34,36H,3-33H2,1-2H3
InChIKey
SOELRCQALJYJGU-UHFFFAOYSA-N
Compound name
9-hydroxytridecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.5325 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.53978 251.5
[M+Na]+ 561.52172 256.1
[M-H]- 537.52522 234.0
[M+NH4]+ 556.56632 250.0
[M+K]+ 577.49566 257.3
[M+H-H2O]+ 521.52976 250.7
[M+HCOO]- 583.53070 255.0
[M+CH3COO]- 597.54635 255.6
[M+Na-2H]- 559.50717 235.0
[M]+ 538.53195 251.0
[M]- 538.53305 251.0
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

No patent data available for this compound.