CID 46939249

(7r,8s,9s,10s,13s,14s,17r)-17-ethynyl-10,17-dihydroxy-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C21H28O3
SMILES
C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O)O
InChI
InChI=1S/C21H28O3/c1-4-20(23)9-7-16-18-13(2)11-14-12-15(22)5-10-21(14,24)17(18)6-8-19(16,20)3/h1,12-13,16-18,23-24H,5-11H2,2-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKey
YMNJMUUOXMIQOT-GWXLLEQUSA-N
Compound name
(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10,17-dihydroxy-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 184.3
[M+Na]+ 351.19308 196.2
[M-H]- 327.19658 186.1
[M+NH4]+ 346.23768 205.9
[M+K]+ 367.16702 182.0
[M+H-H2O]+ 311.20112 174.3
[M+HCOO]- 373.20206 188.5
[M+CH3COO]- 387.21771 192.1
[M+Na-2H]- 349.17853 184.3
[M]+ 328.20331 173.7
[M]- 328.20441 173.7
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.