CID 57478457

2-octyldodecyl erucate

Structural Information

Molecular Formula
C42H82O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-
InChIKey
WRUPARRPRIVURX-MRCUWXFGSA-N
Compound name
2-octyldodecyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1446
Patents

618.6315 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.63878 271.7
[M+Na]+ 641.62072 277.2
[M-H]- 617.62422 252.0
[M+NH4]+ 636.66532 271.8
[M+K]+ 657.59466 280.9
[M+H-H2O]+ 601.62876 271.1
[M+HCOO]- 663.62970 275.1
[M+CH3COO]- 677.64535 274.6
[M+Na-2H]- 639.60617 253.9
[M]+ 618.63095 271.9
[M]- 618.63205 271.9
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