CID 91741507

(20r)-3-oxopregn-4-en-20-yl acetate

Structural Information

Molecular Formula
C23H34O3
SMILES
C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C
InChI
InChI=1S/C23H34O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h13-14,18-21H,5-12H2,1-4H3/t14-,18+,19-,20+,21+,22+,23-/m1/s1
InChIKey
PXCKOQHPOYLYPE-KZJFZMNRSA-N
Compound name
[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2508 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.25808 190.7
[M+Na]+ 381.24002 194.3
[M-H]- 357.24352 194.4
[M+NH4]+ 376.28462 211.8
[M+K]+ 397.21396 189.6
[M+H-H2O]+ 341.24806 184.4
[M+HCOO]- 403.24900 198.7
[M+CH3COO]- 417.26465 218.2
[M+Na-2H]- 379.22547 187.9
[M]+ 358.25025 185.7
[M]- 358.25135 185.7
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.