PubChemLite - Isolimonic acid glucoside (C32H44O15)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C

InChI

InChI=1S/C32H44O15/c1-28(2)17-9-18(34)30(4)16(31(17,13-44-28)19(35)10-20(36)37)5-7-29(3,32(30)25(47-32)26(41)42)24(14-6-8-43-12-14)46-27-23(40)22(39)21(38)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,38-40H,5,7,9-11,13H2,1-4H3,(H,36,37)(H,41,42)

InChIKey

KEITVHVZENPMPG-UHFFFAOYSA-N

Compound name

9b-(2-carboxy-1-hydroxyethyl)-7-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

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]+	669.27528	227.9
[M+Na]+	691.25722	230.9
[M-H]-	667.26072	228.9
[M+NH4]+	686.30182	230.1
[M+K]+	707.23116	229.6
[M+H-H2O]+	651.26526	218.3
[M+HCOO]-	713.26620	232.1
[M+CH3COO]-	727.28185	236.1
[M+Na-2H]-	689.24267	248.2
[M]+	668.26745	235.0
[M]-	668.26855	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.27528

227.9

[M+Na]+

691.25722

230.9

[M-H]-

667.26072

228.9

[M+NH4]+

686.30182

230.1

[M+K]+

707.23116

229.6

[M+H-H2O]+

651.26526

218.3

[M+HCOO]-

713.26620

232.1

[M+CH3COO]-

727.28185

236.1

[M+Na-2H]-

689.24267

248.2

[M]+

668.26745

235.0

[M]-

668.26855

235.0

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

Isolimonic acid glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe