CID 101771

567-02-2

Structural Information

Molecular Formula
C21H34O3
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
InChI
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
InChIKey
CYKYBWRSLLXBOW-GDYGHMJCSA-N
Compound name
2-hydroxy-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

278
References

868
Patents

334.2508 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 185.5
[M+Na]+ 357.24002 188.2
[M-H]- 333.24352 186.3
[M+NH4]+ 352.28462 206.3
[M+K]+ 373.21396 182.5
[M+H-H2O]+ 317.24806 179.9
[M+HCOO]- 379.24900 190.4
[M+CH3COO]- 393.26465 208.6
[M+Na-2H]- 355.22547 183.1
[M]+ 334.25025 176.3
[M]- 334.25135 176.3
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

No patent data available for this compound.