CID 11995069

Coronadiene

Structural Information

Molecular Formula
C17H26O2
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C(=O)O)(C)C
InChI
InChI=1S/C17H26O2/c1-12-6-8-14-16(2,3)10-5-11-17(14,4)13(12)7-9-15(18)19/h7,9,13-14H,1,5-6,8,10-11H2,2-4H3,(H,18,19)/b9-7+/t13-,14-,17+/m0/s1
InChIKey
GZRHZZSARAUGHK-VIJNKSRKSA-N
Compound name
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

262.19327 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 162.6
[M+Na]+ 285.18249 167.9
[M-H]- 261.18599 164.6
[M+NH4]+ 280.22709 183.8
[M+K]+ 301.15643 163.7
[M+H-H2O]+ 245.19053 158.3
[M+HCOO]- 307.19147 175.4
[M+CH3COO]- 321.20712 196.7
[M+Na-2H]- 283.16794 163.6
[M]+ 262.19272 157.0
[M]- 262.19382 157.0
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

patents stripe