CID 170851415

Pregn-4-ene-3,20-dione, 6-methyl-17-(1-oxopropoxy)-, (6alpha)-

Structural Information

Molecular Formula
C25H36O4
SMILES
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)C(=O)C
InChI
InChI=1S/C25H36O4/c1-6-22(28)29-25(16(3)26)12-9-20-18-13-15(2)21-14-17(27)7-10-23(21,4)19(18)8-11-24(20,25)5/h14-15,18-20H,6-13H2,1-5H3/t15-,18+,19-,20-,23+,24-,25-/m0/s1
InChIKey
PVNSSGFXOVQPHC-UFNWQTQJSA-N
Compound name
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 198.1
[M+Na]+ 423.25057 203.0
[M-H]- 399.25407 201.9
[M+NH4]+ 418.29517 219.6
[M+K]+ 439.22451 198.3
[M+H-H2O]+ 383.25861 192.3
[M+HCOO]- 445.25955 205.6
[M+CH3COO]- 459.27520 226.4
[M+Na-2H]- 421.23602 195.6
[M]+ 400.26080 195.5
[M]- 400.26190 195.5
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

No patent data available for this compound.