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]+ 461.305036 222.7
[M+Na]+ 483.286978 231.1
[M-H]- 459.290484 226.1
[M+NH4]+ 478.331583 238.9
[M+K]+ 499.260918 215.2
[M+H-H2O]+ 443.295020 209.7
[M+HCOO]- 505.295961 223.0
[M+CH3COO]- 519.311611 226.8
[M+Na-2H]- 481.272426 216.3
[M]+ 460.29721142 210.5
[M]- 460.29830858 210.5
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