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 187.7
[M+Na]+ 373.23492 192.1
[M-H]- 349.23842 187.8
[M+NH4]+ 368.27952 209.4
[M+K]+ 389.20886 186.5
[M+H-H2O]+ 333.24296 183.4
[M+HCOO]- 395.24390 191.2
[M+CH3COO]- 409.25955 209.8
[M+Na-2H]- 371.22037 186.2
[M]+ 350.24515 179.5
[M]- 350.24625 179.5
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.