CID 516387

(2r,4as,10ar)-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol

Structural Information

Molecular Formula
C18H26O4
SMILES
C[C@]12CC[C@H](C([C@@H]1CCC3=CC(=C(C=C23)O)OC)(C)CO)O
InChI
InChI=1S/C18H26O4/c1-17-7-6-16(21)18(2,10-19)15(17)5-4-11-8-14(22-3)13(20)9-12(11)17/h8-9,15-16,19-21H,4-7,10H2,1-3H3/t15-,16-,17-,18?/m1/s1
InChIKey
XEBOSAUXBVJMME-NGHJQRJNSA-N
Compound name
(2R,4aS,10aR)-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1831 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 172.6
[M+Na]+ 329.17232 179.9
[M-H]- 305.17582 173.7
[M+NH4]+ 324.21692 192.2
[M+K]+ 345.14626 175.6
[M+H-H2O]+ 289.18036 167.3
[M+HCOO]- 351.18130 183.8
[M+CH3COO]- 365.19695 201.4
[M+Na-2H]- 327.15777 176.2
[M]+ 306.18255 170.6
[M]- 306.18365 170.6
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

No patent data available for this compound.