PubChemLite - Physalolactone b 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)O)C

InChI

InChI=1S/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3

InChIKey

OWQMNZPAYJJMMA-UHFFFAOYSA-N

Compound name

[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-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	248.7
[M+Na]+	685.35586	247.0
[M+NH4]+	680.40046	246.7
[M+K]+	701.32980	252.3
[M-H]-	661.35936	240.2
[M+Na-2H]-	683.34131	260.3
[M]+	662.36609	244.9
[M]-	662.36719	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.37392

248.7

[M+Na]+

685.35586

247.0

[M+NH4]+

680.40046

246.7

[M+K]+

701.32980

252.3

[M-H]-

661.35936

240.2

[M+Na-2H]-

683.34131

260.3

[M]+

662.36609

244.9

[M]-

662.36719

244.9

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

Physalolactone b 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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