CID 44150260

3beta,17-dihydroxypregn-5-en-20-one 17-hexanoate

Structural Information

Molecular Formula
C27H42O4
SMILES
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)C
InChI
InChI=1S/C27H42O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h9,20-23,29H,5-8,10-17H2,1-4H3/t20-,21+,22-,23-,25-,26-,27-/m0/s1
InChIKey
UNRVSFSDQNHLOX-YOEZIVMMSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 210.4
[M+Na]+ 453.297538 212.9
[M-H]- 429.301044 212.0
[M+NH4]+ 448.342143 229.7
[M+K]+ 469.271478 207.5
[M+H-H2O]+ 413.305580 204.2
[M+HCOO]- 475.306521 215.5
[M+CH3COO]- 489.322171 229.3
[M+Na-2H]- 451.282986 206.9
[M]+ 430.30777142 207.0
[M]- 430.30886858 207.0
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.