CID 484415

Schembl29669719

Structural Information

Molecular Formula
C21H32O2
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1OC)O)(CCCC3(C)C)C
InChI
InChI=1S/C21H32O2/c1-13(2)18-14-8-9-17-20(3,4)10-7-11-21(17,5)15(14)12-16(22)19(18)23-6/h12-13,17,22H,7-11H2,1-6H3/t17-,21+/m0/s1
InChIKey
CVICMBZNMAWODO-LAUBAEHRSA-N
Compound name
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

316.24023 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 177.9
[M+Na]+ 339.22945 184.6
[M-H]- 315.23295 181.2
[M+NH4]+ 334.27405 198.5
[M+K]+ 355.20339 180.5
[M+H-H2O]+ 299.23749 171.8
[M+HCOO]- 361.23843 189.7
[M+CH3COO]- 375.25408 211.4
[M+Na-2H]- 337.21490 179.1
[M]+ 316.23968 176.6
[M]- 316.24078 176.6
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