CID 101636534

Chembl3638283

Structural Information

Molecular Formula
C21H34O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)C(=O)O)C
InChI
InChI=1S/C21H34O4/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/h12-17,22,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,16-,17-,19-,20-,21-/m0/s1
InChIKey
LDWIWYPUKHSEMK-UWFGMTKGSA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 185.8
[M+Na]+ 373.23492 191.7
[M+NH4]+ 368.27952 197.6
[M+K]+ 389.20886 183.0
[M-H]- 349.23842 185.9
[M+Na-2H]- 371.22037 186.3
[M]+ 350.24515 186.7
[M]- 350.24625 186.7
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.