CID 106782

9-octadecenoic acid (9z)-, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol nonanoate

Structural Information

Molecular Formula
C33H62O5
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC
InChI
InChI=1S/C33H62O5/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-32(36)38-30-33(6-3,28-34)29-37-31(35)26-24-22-12-10-8-5-2/h16-17,34H,4-15,18-30H2,1-3H3
InChIKey
SGHUDFAPFZDGMX-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-(nonanoyloxymethyl)butyl] octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

538.4597 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.46698 239.6
[M+Na]+ 561.44892 244.5
[M-H]- 537.45242 228.4
[M+NH4]+ 556.49352 241.8
[M+K]+ 577.42286 245.2
[M+H-H2O]+ 521.45696 237.8
[M+HCOO]- 583.45790 246.7
[M+CH3COO]- 597.47355 251.2
[M+Na-2H]- 559.43437 224.9
[M]+ 538.45915 240.5
[M]- 538.46025 240.5
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

patents stripe