CID 86577113

(10as)-3-isopropyl-7,7-dimethyl-6,6a,8,9,10,11-hexahydro-5h-dibenzo[[?],[?]][7]annulene-1,2,10a-triol

Structural Information

Molecular Formula
C20H30O3
SMILES
CC(C)C1=C(C(=C2C[C@]3(CCCC(C3CCC2=C1)(C)C)O)O)O
InChI
InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,21-23H,5-9,11H2,1-4H3/t16?,20-/m0/s1
InChIKey
XZANDTPHDIYTME-FZCLLLDFSA-N
Compound name
(1S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 175.0
[M+Na]+ 341.20870 180.1
[M-H]- 317.21220 177.3
[M+NH4]+ 336.25330 193.0
[M+K]+ 357.18264 179.0
[M+H-H2O]+ 301.21674 171.2
[M+HCOO]- 363.21768 184.5
[M+CH3COO]- 377.23333 206.2
[M+Na-2H]- 339.19415 176.1
[M]+ 318.21893 168.7
[M]- 318.22003 168.7
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

No patent data available for this compound.