CID 92783

Totarol

Structural Information

Molecular Formula
C20H30O
SMILES
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChI
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKey
ZRVDANDJSTYELM-FXAWDEMLSA-N
Compound name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

72
References

976
Patents

286.22968 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.23696 171.0
[M+Na]+ 309.21890 177.4
[M-H]- 285.22240 174.3
[M+NH4]+ 304.26350 192.7
[M+K]+ 325.19284 172.7
[M+H-H2O]+ 269.22694 165.0
[M+HCOO]- 331.22788 183.1
[M+CH3COO]- 345.24353 205.1
[M+Na-2H]- 307.20435 173.2
[M]+ 286.22913 167.5
[M]- 286.23023 167.5
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

patents stripe