PubChemLite - 1-acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside (C36H54O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)C)CO

InChI

InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3

InChIKey

SKADEWVNQSRPEJ-UHFFFAOYSA-N

Compound name

[17-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	663.37392	255.7
[M+Na]+	685.35586	258.1
[M-H]-	661.35936	252.0
[M+NH4]+	680.40046	256.5
[M+K]+	701.32980	255.0
[M+H-H2O]+	645.36390	249.0
[M+HCOO]-	707.36484	258.0
[M+CH3COO]-	721.38049	272.5
[M+Na-2H]-	683.34131	275.9
[M]+	662.36609	262.6
[M]-	662.36719	262.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.37392

255.7

[M+Na]+

685.35586

258.1

[M-H]-

661.35936

252.0

[M+NH4]+

680.40046

256.5

[M+K]+

701.32980

255.0

[M+H-H2O]+

645.36390

249.0

[M+HCOO]-

707.36484

258.0

[M+CH3COO]-

721.38049

272.5

[M+Na-2H]-

683.34131

275.9

[M]+

662.36609

262.6

[M]-

662.36719

262.6

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

1-acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe