CID 5460164

Retinyl ester

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1CCCC(C1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)(C)C
InChI
InChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14,17-18H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKey
WWDMJSSVVPXVSV-YCNIQYBTSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1436
References

2115
Patents

302.22458 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 175.9
[M+Na]+ 325.213798 179.1
[M-H]- 301.217304 176.5
[M+NH4]+ 320.258403 192.5
[M+K]+ 341.187738 174.2
[M+H-H2O]+ 285.221840 171.2
[M+HCOO]- 347.222781 189.5
[M+CH3COO]- 361.238431 204.6
[M+Na-2H]- 323.199246 171.5
[M]+ 302.22403142 172.0
[M]- 302.22512858 172.0
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