PubChemLite - Cymorcin diglucoside (C22H34O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)C(C)C)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3

InChIKey

STVIMSVCYHRGIY-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol

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]+	491.21230	215.6
[M+Na]+	513.19424	217.2
[M-H]-	489.19774	216.1
[M+NH4]+	508.23884	215.0
[M+K]+	529.16818	219.0
[M+H-H2O]+	473.20228	207.2
[M+HCOO]-	535.20322	216.4
[M+CH3COO]-	549.21887	233.5
[M+Na-2H]-	511.17969	207.6
[M]+	490.20447	215.3
[M]-	490.20557	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.21230

215.6

[M+Na]+

513.19424

217.2

[M-H]-

489.19774

216.1

[M+NH4]+

508.23884

215.0

[M+K]+

529.16818

219.0

[M+H-H2O]+

473.20228

207.2

[M+HCOO]-

535.20322

216.4

[M+CH3COO]-

549.21887

233.5

[M+Na-2H]-

511.17969

207.6

[M]+

490.20447

215.3

[M]-

490.20557

215.3

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

Cymorcin diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe