CID 44263360

15-hydroxynorandrostene-3,17-dione glucuronide

Structural Information

Molecular Formula
C24H32O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1
InChIKey
ADQUXZRKOKKULD-CZOXBATISA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,15S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-15-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

464.20462 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.211896 204.1
[M+Na]+ 487.193838 206.2
[M-H]- 463.197344 206.4
[M+NH4]+ 482.238443 214.6
[M+K]+ 503.167778 204.0
[M+H-H2O]+ 447.201880 199.0
[M+HCOO]- 509.202821 203.5
[M+CH3COO]- 523.218471 232.0
[M+Na-2H]- 485.179286 199.3
[M]+ 464.20407142 197.7
[M]- 464.20516858 197.7
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