CID 516383

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

Structural Information

Molecular Formula
C18H26O3
SMILES
C[C@]12CC[C@H](C([C@@H]1CCC3=C2C=C(C=C3)OC)(C)CO)O
InChI
InChI=1S/C18H26O3/c1-17-9-8-16(20)18(2,11-19)15(17)7-5-12-4-6-13(21-3)10-14(12)17/h4,6,10,15-16,19-20H,5,7-9,11H2,1-3H3/t15-,16-,17-,18?/m1/s1
InChIKey
UKQCTYNFHYOXFG-NGHJQRJNSA-N
Compound name
(2R,4aS,10aR)-1-(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

290.1882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 169.7
[M+Na]+ 313.17742 176.6
[M-H]- 289.18092 171.9
[M+NH4]+ 308.22202 190.4
[M+K]+ 329.15136 172.3
[M+H-H2O]+ 273.18546 163.8
[M+HCOO]- 335.18640 182.3
[M+CH3COO]- 349.20205 200.1
[M+Na-2H]- 311.16287 174.0
[M]+ 290.18765 167.4
[M]- 290.18875 167.4
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.