CID 171121387

Zenkersterone

Structural Information

Molecular Formula
C28H42O8
SMILES
C[C@@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@]5([C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O
InChI
InChI=1S/C28H42O8/c1-14-10-22(36-23(32)15(14)2)26(5,33)20-7-9-27(34)17-11-21(31)28(35)13-19(30)18(29)12-25(28,4)16(17)6-8-24(20,27)3/h11,14-16,18-20,22,29-30,33-35H,6-10,12-13H2,1-5H3/t14-,15-,16+,18+,19-,20+,22-,24-,25-,26-,27-,28-/m1/s1
InChIKey
JEUYSWHJFSYMNR-ALAREOLYSA-N
Compound name
(3R,4R,6R)-6-[(1R)-1-hydroxy-1-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.28796 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.29524 219.2
[M+Na]+ 529.27718 223.7
[M-H]- 505.28068 220.2
[M+NH4]+ 524.32178 233.9
[M+K]+ 545.25112 220.8
[M+H-H2O]+ 489.28522 215.9
[M+HCOO]- 551.28616 214.6
[M+CH3COO]- 565.30181 238.0
[M+Na-2H]- 527.26263 219.3
[M]+ 506.28741 214.1
[M]- 506.28851 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.