CID 71906

Proligestone

Structural Information

Molecular Formula
C24H34O4
SMILES
CCC1O[C@@]23CC[C@]([C@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)(O1)C(=O)C
InChI
InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20?,21-,22+,23-,24+/m0/s1
InChIKey
MQSDUYIXZDSLSZ-QSDCUGRSSA-N
Compound name
(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

148
Patents

386.2457 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 190.5
[M+Na]+ 409.23492 195.8
[M-H]- 385.23842 196.5
[M+NH4]+ 404.27952 212.0
[M+K]+ 425.20886 193.1
[M+H-H2O]+ 369.24296 182.5
[M+HCOO]- 431.24390 194.8
[M+CH3COO]- 445.25955 198.7
[M+Na-2H]- 407.22037 192.3
[M]+ 386.24515 187.2
[M]- 386.24625 187.2
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.