CID 9547222

651-55-8

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@H]2O
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/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17-,18+/m1/s1
InChIKey
NLLMJANWPUQQTA-SPUZQDLCSA-N
Compound name
(9S,13S,14S,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

964
Patents

270.162 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 163.8
[M+Na]+ 293.15122 171.1
[M-H]- 269.15472 167.0
[M+NH4]+ 288.19582 186.0
[M+K]+ 309.12516 164.8
[M+H-H2O]+ 253.15926 158.1
[M+HCOO]- 315.16020 176.8
[M+CH3COO]- 329.17585 174.4
[M+Na-2H]- 291.13667 166.8
[M]+ 270.16145 159.1
[M]- 270.16255 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

literature stripe

Patent stripe

patents stripe