CID 5282872

Methyl 13-butylperoxy-9,11-octadecadienoate

Structural Information

Molecular Formula
C23H42O4
SMILES
CCCCCC(/C=C/C=C/CCCCCCCC(=O)OC)OOC(C)(C)C
InChI
InChI=1S/C23H42O4/c1-6-7-15-18-21(26-27-23(2,3)4)19-16-13-11-9-8-10-12-14-17-20-22(24)25-5/h11,13,16,19,21H,6-10,12,14-15,17-18,20H2,1-5H3/b13-11+,19-16+
InChIKey
GUWYTNFTPALBOJ-AEPWDTSSSA-N
Compound name
methyl (9E,11E)-13-tert-butylperoxyoctadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.30832 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.31560 204.4
[M+Na]+ 405.29754 205.7
[M-H]- 381.30104 202.2
[M+NH4]+ 400.34214 207.0
[M+K]+ 421.27148 202.7
[M+H-H2O]+ 365.30558 197.5
[M+HCOO]- 427.30652 215.7
[M+CH3COO]- 441.32217 222.4
[M+Na-2H]- 403.28299 201.2
[M]+ 382.30777 213.9
[M]- 382.30887 213.9
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

No patent data available for this compound.