CID 17751164

Erucyl erucate

Structural Information

Molecular Formula
C44H84O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3/b19-17-,20-18-
InChIKey
BZUVPTAFNJMPEZ-CLFAGFIQSA-N
Compound name
[(Z)-docos-13-enyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3732
Patents

644.64716 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.65444 276.7
[M+Na]+ 667.63638 281.8
[M-H]- 643.63988 255.5
[M+NH4]+ 662.68098 275.4
[M+K]+ 683.61032 285.4
[M+H-H2O]+ 627.64442 275.3
[M+HCOO]- 689.64536 282.5
[M+CH3COO]- 703.66101 278.2
[M+Na-2H]- 665.62183 257.9
[M]+ 644.64661 276.5
[M]- 644.64771 276.5
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

patents stripe