CID 21660058

Schembl58183

Structural Information

Molecular Formula
C23H32O3
SMILES
CCC(=O)OC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChI
InChI=1S/C23H32O3/c1-7-21(24)26-22(25)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8+,14-13+,17-10+,18-16+
InChIKey
BGBQHFGPBINJOF-NBIQJRODSA-N
Compound name
propanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4647
Patents

356.23514 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.242416 187.9
[M+Na]+ 379.224358 191.4
[M-H]- 355.227864 189.9
[M+NH4]+ 374.268963 203.0
[M+K]+ 395.198298 187.0
[M+H-H2O]+ 339.232400 182.5
[M+HCOO]- 401.233341 202.9
[M+CH3COO]- 415.248991 216.4
[M+Na-2H]- 377.209806 182.5
[M]+ 356.23459142 188.4
[M]- 356.23568858 188.4
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

patents stripe