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

19
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

literature stripe

Patent stripe

patents stripe