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 175.2
[M+Na]+ 337.17742 182.8
[M-H]- 313.18092 179.2
[M+NH4]+ 332.22202 190.0
[M+K]+ 353.15136 180.4
[M+H-H2O]+ 297.18546 172.4
[M+HCOO]- 359.18640 188.3
[M+CH3COO]- 373.20205 206.9
[M+Na-2H]- 335.16287 178.0
[M]+ 314.18765 179.7
[M]- 314.18875 179.7
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