CID 6319957

(2r,4as,10ar)-1,7-bis(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

Structural Information

Molecular Formula
C19H28O4
SMILES
C[C@]12CC[C@H](C([C@@H]1CCC3=CC(=C(C=C23)OC)CO)(C)CO)O
InChI
InChI=1S/C19H28O4/c1-18-7-6-17(22)19(2,11-21)16(18)5-4-12-8-13(10-20)15(23-3)9-14(12)18/h8-9,16-17,20-22H,4-7,10-11H2,1-3H3/t16-,17-,18-,19?/m1/s1
InChIKey
OHZUHAHPIDQSNL-SLZIBOOSSA-N
Compound name
(2R,4aS,10aR)-1,7-bis(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.19876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 177.0
[M+Na]+ 343.18798 183.8
[M-H]- 319.19148 177.9
[M+NH4]+ 338.23258 196.0
[M+K]+ 359.16192 179.3
[M+H-H2O]+ 303.19602 171.5
[M+HCOO]- 365.19696 187.8
[M+CH3COO]- 379.21261 204.3
[M+Na-2H]- 341.17343 180.1
[M]+ 320.19821 175.3
[M]- 320.19931 175.3
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.