CID 516391

Chembl119903

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)OC)CO)(C)CO
InChI
InChI=1S/C19H28O3/c1-18(12-21)7-4-8-19(2)15-10-16(22-3)14(11-20)9-13(15)5-6-17(18)19/h9-10,17,20-21H,4-8,11-12H2,1-3H3/t17-,18?,19+/m0/s1
InChIKey
AXPUHVPSXZMXCG-LJJQOFDWSA-N
Compound name
[(4bS,8aR)-8-(hydroxymethyl)-3-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.20386 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 174.1
[M+Na]+ 327.19308 180.6
[M-H]- 303.19658 176.1
[M+NH4]+ 322.23768 194.2
[M+K]+ 343.16702 176.1
[M+H-H2O]+ 287.20112 168.1
[M+HCOO]- 349.20206 186.4
[M+CH3COO]- 363.21771 203.1
[M+Na-2H]- 325.17853 177.9
[M]+ 304.20331 172.2
[M]- 304.20441 172.2
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.