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
2
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]+ 317.211136 178.0
[M+Na]+ 339.193078 181.4
[M-H]- 315.196584 177.6
[M+NH4]+ 334.237683 193.2
[M+K]+ 355.167018 176.6
[M+H-H2O]+ 299.201120 173.5
[M+HCOO]- 361.202061 190.7
[M+CH3COO]- 375.217711 204.8
[M+Na-2H]- 337.178526 172.9
[M]+ 316.20331142 174.5
[M]- 316.20440858 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.