PubChemLite - 1-acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside (C36H54O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)C)O)O)C

InChI

InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3

InChIKey

ACXRDVCAKSUCPM-UHFFFAOYSA-N

Compound name

[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] 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]+	679.36878	253.9
[M+Na]+	701.35072	257.2
[M-H]-	677.35422	250.4
[M+NH4]+	696.39532	254.7
[M+K]+	717.32466	252.3
[M+H-H2O]+	661.35876	243.0
[M+HCOO]-	723.35970	256.3
[M+CH3COO]-	737.37535	260.0
[M+Na-2H]-	699.33617	273.4
[M]+	678.36095	258.4
[M]-	678.36205	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.36878

253.9

[M+Na]+

701.35072

257.2

[M-H]-

677.35422

250.4

[M+NH4]+

696.39532

254.7

[M+K]+

717.32466

252.3

[M+H-H2O]+

661.35876

243.0

[M+HCOO]-

723.35970

256.3

[M+CH3COO]-

737.37535

260.0

[M+Na-2H]-

699.33617

273.4

[M]+

678.36095

258.4

[M]-

678.36205

258.4

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

1-acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe