CID 5289373

Progesterone-11-alpha-ol-hemisuccinate

Structural Information

Molecular Formula
C25H34O6
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
InChI
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
InChIKey
JBBNFGYRYNBDIH-DBGGZKJISA-N
Compound name
4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

430.23553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24281 202.9
[M+Na]+ 453.22475 205.6
[M-H]- 429.22825 204.9
[M+NH4]+ 448.26935 220.0
[M+K]+ 469.19869 201.8
[M+H-H2O]+ 413.23279 197.8
[M+HCOO]- 475.23373 208.3
[M+CH3COO]- 489.24938 229.3
[M+Na-2H]- 451.21020 198.7
[M]+ 430.23498 199.9
[M]- 430.23608 199.9
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.