CID 23579931

Epiandrosterone 3-beta-d-glucoside

Structural Information

Molecular Formula
C25H40O7
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C25H40O7/c1-24-9-7-14(31-23-22(30)21(29)20(28)18(12-26)32-23)11-13(24)3-4-15-16-5-6-19(27)25(16,2)10-8-17(15)24/h13-18,20-23,26,28-30H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,20+,21-,22+,23+,24-,25-/m0/s1
InChIKey
KNJIBCLNEUIEHR-ZZYATJHVSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

452.2774 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.28468 208.9
[M+Na]+ 475.26662 210.5
[M-H]- 451.27012 210.5
[M+NH4]+ 470.31122 222.1
[M+K]+ 491.24056 206.8
[M+H-H2O]+ 435.27466 203.2
[M+HCOO]- 497.27560 206.8
[M+CH3COO]- 511.29125 228.2
[M+Na-2H]- 473.25207 204.4
[M]+ 452.27685 200.3
[M]- 452.27795 200.3
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.