PubChemLite - Cinchonain id 7-glucoside (C30H30O14)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=C3C(CC(=O)OC3=C21)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C30H30O14/c31-10-22-25(38)26(39)27(40)30(43-22)42-21-9-20-14(7-19(36)28(41-20)12-2-4-16(33)18(35)6-12)29-24(21)13(8-23(37)44-29)11-1-3-15(32)17(34)5-11/h1-6,9,13,19,22,25-28,30-36,38-40H,7-8,10H2

InChIKey

VQTJQDXXZTXQEJ-UHFFFAOYSA-N

Compound name

4,8-bis(3,4-dihydroxyphenyl)-9-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one

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]+	615.17088	237.7
[M+Na]+	637.15282	241.9
[M-H]-	613.15632	233.0
[M+NH4]+	632.19742	239.3
[M+K]+	653.12676	238.7
[M+H-H2O]+	597.16086	230.1
[M+HCOO]-	659.16180	241.2
[M+CH3COO]-	673.17745	245.2
[M+Na-2H]-	635.13827	260.6
[M]+	614.16305	249.7
[M]-	614.16415	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.17088

237.7

[M+Na]+

637.15282

241.9

[M-H]-

613.15632

233.0

[M+NH4]+

632.19742

239.3

[M+K]+

653.12676

238.7

[M+H-H2O]+

597.16086

230.1

[M+HCOO]-

659.16180

241.2

[M+CH3COO]-

673.17745

245.2

[M+Na-2H]-

635.13827

260.6

[M]+

614.16305

249.7

[M]-

614.16415

249.7

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

Cinchonain id 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe