CID 93871

[(8r,9s,10r,13s,14s)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate

Structural Information

Molecular Formula
C23H30O4
SMILES
CC(=O)C1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@H]34)C)OC(=O)C
InChI
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h12,17-18,20-21H,1,5-11H2,2-4H3/t17-,18-,20-,21+,22+,23?/m1/s1
InChIKey
YBBDZPBFRFPTJE-AFHJIISKSA-N
Compound name
[(8R,9S,10R,13S,14S)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

370.21442 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.22170 189.3
[M+Na]+ 393.20364 194.1
[M-H]- 369.20714 193.3
[M+NH4]+ 388.24824 209.9
[M+K]+ 409.17758 189.1
[M+H-H2O]+ 353.21168 183.6
[M+HCOO]- 415.21262 197.7
[M+CH3COO]- 429.22827 220.3
[M+Na-2H]- 391.18909 186.5
[M]+ 370.21387 184.8
[M]- 370.21497 184.8
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

No patent data available for this compound.