CID 102302770

(2s,3s,4r,5r,8r,9s,10r,13s,14s,17r)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

Structural Information

Molecular Formula
C21H34O4
SMILES
CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H]([C@@H]4O)O)O)C)C
InChI
InChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,17+,18-,19+,20-,21-/m1/s1
InChIKey
JHBBZIAPXDEPET-IBKFOYENSA-N
Compound name
(2S,3S,4R,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 186.7
[M+Na]+ 373.23492 191.9
[M-H]- 349.23842 187.2
[M+NH4]+ 368.27952 207.1
[M+K]+ 389.20886 185.8
[M+H-H2O]+ 333.24296 182.4
[M+HCOO]- 395.24390 191.2
[M+CH3COO]- 409.25955 211.8
[M+Na-2H]- 371.22037 184.1
[M]+ 350.24515 179.4
[M]- 350.24625 179.4
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.