CID 154824256

5,6,9-trihydroxycasbene

Structural Information

Molecular Formula
C20H32O3
SMILES
C/C/1=C\CC(/C(=C/C(C(/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C)O)O)/C)O
InChI
InChI=1S/C20H32O3/c1-12-6-8-15-16(20(15,4)5)10-14(3)19(23)18(22)11-13(2)17(21)9-7-12/h7,10-11,15-19,21-23H,6,8-9H2,1-5H3/b12-7+,13-11+,14-10+/t15-,16+,17?,18?,19?/m0/s1
InChIKey
FXEXTSDJPOVBHU-WGRYBOCWSA-N
Compound name
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.23514 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 169.1
[M+Na]+ 343.22436 181.7
[M+NH4]+ 338.26896 177.4
[M+K]+ 359.19830 175.8
[M-H]- 319.22786 178.1
[M+Na-2H]- 341.20981 175.9
[M]+ 320.23459 174.5
[M]- 320.23569 174.5
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.