CID 6444994

31979-12-1

Structural Information

Molecular Formula
C20H26O3
SMILES
C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C12C(CC=CC1(O2)C)(C)C
InChI
InChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+
InChIKey
DDGZNINTWKHRFC-WEDZBJJJSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 177.8
[M+Na]+ 337.17742 188.0
[M+NH4]+ 332.22202 187.8
[M+K]+ 353.15136 178.9
[M-H]- 313.18092 185.4
[M+Na-2H]- 335.16287 184.8
[M]+ 314.18765 182.8
[M]- 314.18875 182.8
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