CID 9929903

Quingestrone

Structural Information

Molecular Formula
C26H38O2
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OC5CCCC5)C)C
InChI
InChI=1S/C26H38O2/c1-17(27)22-10-11-23-21-9-8-18-16-20(28-19-6-4-5-7-19)12-14-25(18,2)24(21)13-15-26(22,23)3/h8,16,19,21-24H,4-7,9-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m0/s1
InChIKey
XAVRSHOUEXATJE-FBQZJRKBSA-N
Compound name
1-[(8S,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

995
Patents

382.28717 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.29445 199.5
[M+Na]+ 405.27639 207.5
[M+NH4]+ 400.32099 212.2
[M+K]+ 421.25033 199.1
[M-H]- 381.27989 203.8
[M+Na-2H]- 403.26184 201.7
[M]+ 382.28662 202.0
[M]- 382.28772 202.0
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