CID 6436485

Behenyl erucate

Structural Information

Molecular Formula
C44H86O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H86O2/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/h18,20H,3-17,19,21-43H2,1-2H3/b20-18-
InChIKey
MQSDOCWFPKXZGN-ZZEZOPTASA-N
Compound name
docosyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2074
Patents

646.6628 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.67008 279.0
[M+Na]+ 669.65202 283.6
[M-H]- 645.65552 257.0
[M+NH4]+ 664.69662 277.5
[M+K]+ 685.62596 287.7
[M+H-H2O]+ 629.66006 277.7
[M+HCOO]- 691.66100 284.0
[M+CH3COO]- 705.67665 279.5
[M+Na-2H]- 667.63747 259.7
[M]+ 646.66225 279.1
[M]- 646.66335 279.1
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