CID 9862964

F-12509a

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C=C(C3=O)O)O)(C)C
InChI
InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21+/m0/s1
InChIKey
KFAYECQGXSDHKU-XXHMAFKTSA-N
Compound name
3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

344.19876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 180.0
[M+Na]+ 367.18798 187.0
[M-H]- 343.19148 184.5
[M+NH4]+ 362.23258 197.6
[M+K]+ 383.16192 182.0
[M+H-H2O]+ 327.19602 174.4
[M+HCOO]- 389.19696 191.1
[M+CH3COO]- 403.21261 212.1
[M+Na-2H]- 365.17343 179.1
[M]+ 344.19821 175.5
[M]- 344.19931 175.5
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.