CID 6436516

19773-58-1

Structural Information

Molecular Formula
C30H58O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C30H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h14-15H,3-13,16-29H2,1-2H3/b15-14-
InChIKey
MQIFQWJBRAGLBF-PFONDFGASA-N
Compound name
octyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.4437 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.45098 230.3
[M+Na]+ 473.43292 228.0
[M-H]- 449.43642 214.0
[M+NH4]+ 468.47752 229.5
[M+K]+ 489.40686 221.7
[M+H-H2O]+ 433.44096 221.4
[M+HCOO]- 495.44190 240.8
[M+CH3COO]- 509.45755 240.2
[M+Na-2H]- 471.41837 223.4
[M]+ 450.44315 231.8
[M]- 450.44425 231.8
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.