CID 154699851

Ns00117578

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C(/C=C/C(=C\C(=O)O)/C)\O)/C
InChI
InChI=1S/C20H28O3/c1-14(13-19(22)23)8-11-18(21)16(3)9-10-17-15(2)7-6-12-20(17,4)5/h8-11,13,21H,6-7,12H2,1-5H3,(H,22,23)/b10-9+,11-8+,14-13-,18-16-
InChIKey
OJFWBVDTZYLKNZ-POPRBKBWSA-N
Compound name
(2Z,4E,6Z,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 178.0
[M+Na]+ 339.19308 181.4
[M-H]- 315.19658 177.6
[M+NH4]+ 334.23768 193.2
[M+K]+ 355.16702 176.6
[M+H-H2O]+ 299.20112 173.5
[M+HCOO]- 361.20206 190.7
[M+CH3COO]- 375.21771 204.8
[M+Na-2H]- 337.17853 172.9
[M]+ 316.20331 174.5
[M]- 316.20441 174.5
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.