CID 5066077

Methanesulfonic acid erucyl ester

Structural Information

Molecular Formula
C23H46O3S
SMILES
CCCCCCCCC=CCCCCCCCCCCCCOS(=O)(=O)C
InChI
InChI=1S/C23H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-27(2,24)25/h10-11H,3-9,12-23H2,1-2H3
InChIKey
LQEQEAAOCYCCFX-UHFFFAOYSA-N
Compound name
docos-13-enyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

402.31677 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32405 206.6
[M+Na]+ 425.30599 207.7
[M-H]- 401.30949 203.9
[M+NH4]+ 420.35059 218.3
[M+K]+ 441.27993 202.0
[M+H-H2O]+ 385.31403 198.9
[M+HCOO]- 447.31497 219.2
[M+CH3COO]- 461.33062 224.7
[M+Na-2H]- 423.29144 202.7
[M]+ 402.31622 218.0
[M]- 402.31732 218.0
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