CID 73023755

13,17,21-trimethyldocosa-12,16,20-trien-11-one

Structural Information

Molecular Formula
C25H44O
SMILES
CCCCCCCCCCC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChI
InChI=1S/C25H44O/c1-6-7-8-9-10-11-12-13-20-25(26)21-24(5)19-15-18-23(4)17-14-16-22(2)3/h16,18,21H,6-15,17,19-20H2,1-5H3
InChIKey
PMRODDNBQZPVTE-UHFFFAOYSA-N
Compound name
13,17,21-trimethyldocosa-12,16,20-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

360.3392 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.34648 203.4
[M+Na]+ 383.32842 203.5
[M-H]- 359.33192 200.7
[M+NH4]+ 378.37302 216.2
[M+K]+ 399.30236 198.1
[M+H-H2O]+ 343.33646 196.4
[M+HCOO]- 405.33740 218.1
[M+CH3COO]- 419.35305 223.8
[M+Na-2H]- 381.31387 195.6
[M]+ 360.33865 207.8
[M]- 360.33975 207.8
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.