CID 118753626

Chembl3544899

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC(C(=O)C4)C(=O)O)C
InChI
InChI=1S/C21H32O4/c1-19-11-14(18(23)24)17(22)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-16,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14?,15-,16-,19-,20-,21-/m0/s1
InChIKey
OUOPIDHLKVJXSK-PFYHNXQOSA-N
Compound name
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 185.4
[M+Na]+ 371.21929 191.8
[M+NH4]+ 366.26389 197.3
[M+K]+ 387.19323 182.8
[M-H]- 347.22279 185.7
[M+Na-2H]- 369.20474 186.3
[M]+ 348.22952 186.5
[M]- 348.23062 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.