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
4
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]+ 321.27883 182.6
[M+Na]+ 343.26077 187.8
[M-H]- 319.26427 184.3
[M+NH4]+ 338.30537 206.6
[M+K]+ 359.23471 181.5
[M+H-H2O]+ 303.26881 177.3
[M+HCOO]- 365.26975 188.3
[M+CH3COO]- 379.28540 190.7
[M+Na-2H]- 341.24622 181.7
[M]+ 320.27100 174.3
[M]- 320.27210 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.