CID 85220526

(15a,20r)-dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]

Structural Information

Molecular Formula
C35H54O14
SMILES
CC(C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)OC5C(C(C(C(O5)COC(=O)C)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI
InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3
InChIKey
UXRVDKWULKVYPG-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-6-[1-(15-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3514 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.35868 257.6
[M+Na]+ 721.34062 258.6
[M-H]- 697.34412 253.0
[M+NH4]+ 716.38522 257.6
[M+K]+ 737.31456 257.1
[M+H-H2O]+ 681.34866 247.4
[M+HCOO]- 743.34960 259.2
[M+CH3COO]- 757.36525 262.7
[M+Na-2H]- 719.32607 277.7
[M]+ 698.35085 260.9
[M]- 698.35195 260.9
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.