(15a,20r)-dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] (C35H54O14)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	699.358676	257.6
[M+Na]+	721.340618	258.6
[M-H]-	697.344124	253.0
[M+NH4]+	716.385223	257.6
[M+K]+	737.314558	257.1
[M+H-H2O]+	681.348660	247.4
[M+HCOO]-	743.349601	259.2
[M+CH3COO]-	757.365251	262.7
[M+Na-2H]-	719.326066	277.7
[M]+	698.35085142	260.9
[M]-	698.35194858	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.358676

257.6

[M+Na]+

721.340618

258.6

[M-H]-

697.344124

253.0

[M+NH4]+

716.385223

257.6

[M+K]+

737.314558

257.1

[M+H-H2O]+

681.348660

247.4

[M+HCOO]-

743.349601

259.2

[M+CH3COO]-

757.365251

262.7

[M+Na-2H]-

719.326066

277.7

[M]+

698.35085142

260.9

[M]-

698.35194858

260.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe