CID 71108964

(13s,17s)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta(a)phenanthrene-3,17-diol

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12CCC3C(C1C=C[C@@H]2O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5-7,10,14-17,19-20H,2,4,8-9H2,1H3/t14?,15?,16?,17-,18-/m0/s1
InChIKey
SPNYVEUDKOIXBF-PAOLREHBSA-N
Compound name
(13S,17S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

270.162 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 163.8
[M+Na]+ 293.151218 171.1
[M-H]- 269.154724 167.0
[M+NH4]+ 288.195823 186.0
[M+K]+ 309.125158 164.8
[M+H-H2O]+ 253.159260 158.1
[M+HCOO]- 315.160201 176.8
[M+CH3COO]- 329.175851 174.4
[M+Na-2H]- 291.136666 166.8
[M]+ 270.16145142 159.1
[M]- 270.16254858 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe