CID 251867

2220-64-6

Structural Information

Molecular Formula
C21H36O3
SMILES
C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O
InChI
InChI=1S/C21H36O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
PYSDRYREDSFAKC-DTRVYOHYSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.26645 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 186.5
[M+Na]+ 359.25567 189.5
[M-H]- 335.25917 186.3
[M+NH4]+ 354.30027 207.0
[M+K]+ 375.22961 183.7
[M+H-H2O]+ 319.26371 181.8
[M+HCOO]- 381.26465 189.7
[M+CH3COO]- 395.28030 193.1
[M+Na-2H]- 357.24112 183.3
[M]+ 336.26590 176.8
[M]- 336.26700 176.8
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