PubChemLite - Glucosyl-6-pedalitin (C22H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3

InChIKey

WLDSVYQTJXGHOT-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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]+	479.11838	209.5
[M+Na]+	501.10032	220.6
[M+NH4]+	496.14492	211.0
[M+K]+	517.07426	219.9
[M-H]-	477.10382	212.7
[M+Na-2H]-	499.08577	208.7
[M]+	478.11055	211.5
[M]-	478.11165	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11838

209.5

[M+Na]+

501.10032

220.6

[M+NH4]+

496.14492

211.0

[M+K]+

517.07426

219.9

[M-H]-

477.10382

212.7

[M+Na-2H]-

499.08577

208.7

[M]+

478.11055

211.5

[M]-

478.11165

211.5

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

Glucosyl-6-pedalitin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe