CID 3009626

(1r,4as,9s,10ar)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@]1(CCC[C@]2([C@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)C)CO
InChI
InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17-,19-,20+/m0/s1
InChIKey
FTCCXIDYXDLLRK-QGZVKYPTSA-N
Compound name
(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.21948 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 179.4
[M+Na]+ 341.20870 185.5
[M-H]- 317.21220 180.0
[M+NH4]+ 336.25330 198.4
[M+K]+ 357.18264 180.6
[M+H-H2O]+ 301.21674 174.5
[M+HCOO]- 363.21768 188.2
[M+CH3COO]- 377.23333 204.3
[M+Na-2H]- 339.19415 183.5
[M]+ 318.21893 175.8
[M]- 318.22003 175.8
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.