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

literature stripe

Patent stripe

patents stripe