CID 13006364

(3s,4s,5r,8r,9s,10r,13s,14s,17r)-17-ethyl-3,4-dihydroxy-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
C21H34O3
SMILES
CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C
InChI
InChI=1S/C21H34O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h12-17,19,22,24H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,19+,20-,21-/m1/s1
InChIKey
KKKOTCYOROYVJG-ULVVBTIWSA-N
Compound name
(3S,4S,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-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

334.2508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 184.1
[M+Na]+ 357.24002 189.0
[M-H]- 333.24352 185.7
[M+NH4]+ 352.28462 205.6
[M+K]+ 373.21396 182.8
[M+H-H2O]+ 317.24806 179.0
[M+HCOO]- 379.24900 190.1
[M+CH3COO]- 393.26465 210.3
[M+Na-2H]- 355.22547 181.9
[M]+ 334.25025 176.5
[M]- 334.25135 176.5
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.