CID 168432184

11-cis-retinyl ester

Structural Information

Molecular Formula
C21H30O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C\COC=O)\C)/C
InChI
InChI=1S/C21H30O2/c1-17(8-6-9-18(2)13-15-23-16-22)11-12-20-19(3)10-7-14-21(20,4)5/h6,8-9,11-13,16H,7,10,14-15H2,1-5H3/b9-6-,12-11+,17-8+,18-13+
InChIKey
ZHTMVKGURADRHI-CMSSUEKISA-N
Compound name
[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22458 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 178.3
[M+Na]+ 337.21380 182.7
[M-H]- 313.21730 180.5
[M+NH4]+ 332.25840 195.3
[M+K]+ 353.18774 177.6
[M+H-H2O]+ 297.22184 172.7
[M+HCOO]- 359.22278 195.5
[M+CH3COO]- 373.23843 208.8
[M+Na-2H]- 335.19925 176.0
[M]+ 314.22403 178.7
[M]- 314.22513 178.7
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

No patent data available for this compound.