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
4
Annotation Hits

281
References

1057
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 184.9
[M+Na]+ 357.24002 191.4
[M+NH4]+ 352.28462 196.2
[M+K]+ 373.21396 183.2
[M-H]- 333.24352 185.9
[M+Na-2H]- 355.22547 184.8
[M]+ 334.25025 186.0
[M]- 334.25135 186.0
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