CID 5316132

Dimethylcrocetin

Structural Information

Molecular Formula
C22H28O4
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\C
InChI
InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+
InChIKey
OXNHRKGZZFWUQZ-QORFUXSJSA-N
Compound name
dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

161
Patents

356.19876 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.206036 189.0
[M+Na]+ 379.187978 191.8
[M-H]- 355.191484 187.5
[M+NH4]+ 374.232583 201.6
[M+K]+ 395.161918 186.9
[M+H-H2O]+ 339.196020 183.1
[M+HCOO]- 401.196961 198.4
[M+CH3COO]- 415.212611 214.3
[M+Na-2H]- 377.173426 181.2
[M]+ 356.19821142 191.5
[M]- 356.19930858 191.5
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.