CID 15706076

13611-10-4

Structural Information

Molecular Formula
C21H36O2
SMILES
C[C@@H]1C[C@@H]2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)O
InChI
InChI=1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,18-,19+,20+,21+/m1/s1
InChIKey
ZWQUPIDNCOVROC-HEEAJRSSSA-N
Compound name
(3R,5R,7R,8R,9S,10S,13S,14S,17S)-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

320.27155 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.278826 182.6
[M+Na]+ 343.260768 187.8
[M-H]- 319.264274 184.3
[M+NH4]+ 338.305373 206.6
[M+K]+ 359.234708 181.5
[M+H-H2O]+ 303.268810 177.3
[M+HCOO]- 365.269751 188.3
[M+CH3COO]- 379.285401 190.7
[M+Na-2H]- 341.246216 181.7
[M]+ 320.27100142 174.3
[M]- 320.27209858 174.3
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.