PubChemLite - 3-o-[b-d-xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-d-glucopyranosyl-(1->6)]-b-d-galactopyranoside] (C42H47O23)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1

InChIKey

MUQNMJSHMPEZCV-UHFFFAOYSA-O

Compound name

[6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	920.25808	282.4
[M+Na]+	942.24002	283.9
[M+NH4]+	937.28462	284.0
[M+K]+	958.21396	290.3
[M-H]-	918.24352	278.9
[M+Na-2H]-	940.22547	306.9
[M]+	919.25025	282.7
[M]-	919.25135	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

920.25808

282.4

[M+Na]+

942.24002

283.9

[M+NH4]+

937.28462

284.0

[M+K]+

958.21396

290.3

[M-H]-

918.24352

278.9

[M+Na-2H]-

940.22547

306.9

[M]+

919.25025

282.7

[M]-

919.25135

282.7

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

3-o-[b-d-xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-d-glucopyranosyl-(1->6)]-b-d-galactopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe