CID 3009625

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

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)O
InChI
InChI=1S/C19H28O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,15-16,20-22H,5,8-9,11H2,1-4H3/t15-,16+,18+,19+/m0/s1
InChIKey
UCZOWTWXCJXISA-QFHJOOASSA-N
Compound name
(1R,4aS,9S,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.20386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 175.0
[M+Na]+ 327.19308 181.5
[M-H]- 303.19658 175.8
[M+NH4]+ 322.23768 194.5
[M+K]+ 343.16702 176.9
[M+H-H2O]+ 287.20112 170.3
[M+HCOO]- 349.20206 184.2
[M+CH3COO]- 363.21771 201.3
[M+Na-2H]- 325.17853 179.6
[M]+ 304.20331 171.0
[M]- 304.20441 171.0
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.