CID 9825518

Co-152791

Structural Information

Molecular Formula
C31H40O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C#CC5=CC=C(C=C5)C(=O)C)O)C)C
InChI
InChI=1S/C31H40O3/c1-20(32)23-7-5-22(6-8-23)13-16-31(34)18-17-29(3)24(19-31)9-10-25-27-12-11-26(21(2)33)30(27,4)15-14-28(25)29/h5-8,24-28,34H,9-12,14-15,17-19H2,1-4H3/t24-,25-,26+,27-,28-,29-,30+,31+/m0/s1
InChIKey
ZPPSBQVNGSDAFI-KWJNIICQSA-N
Compound name
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(4-acetylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

460.29776 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.30504 213.2
[M+Na]+ 483.28698 221.5
[M+NH4]+ 478.33158 221.1
[M+K]+ 499.26092 207.4
[M-H]- 459.29048 208.4
[M+Na-2H]- 481.27243 213.1
[M]+ 460.29721 212.5
[M]- 460.29831 212.5
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