PubChemLite - Torachrysone 8-beta-gentiobioside (C26H34O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC

InChI

InChI=1S/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3

InChIKey

XCIHPNCERQKEMU-UHFFFAOYSA-N

Compound name

1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

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]+	571.20218	229.7
[M+Na]+	593.18412	232.9
[M-H]-	569.18762	224.9
[M+NH4]+	588.22872	230.5
[M+K]+	609.15806	227.7
[M+H-H2O]+	553.19216	220.4
[M+HCOO]-	615.19310	232.6
[M+CH3COO]-	629.20875	252.0
[M+Na-2H]-	591.16957	252.8
[M]+	570.19435	236.7
[M]-	570.19545	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.20218

229.7

[M+Na]+

593.18412

232.9

[M-H]-

569.18762

224.9

[M+NH4]+

588.22872

230.5

[M+K]+

609.15806

227.7

[M+H-H2O]+

553.19216

220.4

[M+HCOO]-

615.19310

232.6

[M+CH3COO]-

629.20875

252.0

[M+Na-2H]-

591.16957

252.8

[M]+

570.19435

236.7

[M]-

570.19545

236.7

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

Torachrysone 8-beta-gentiobioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe