PubChemLite - Cyanidin 3-o-xylosyl-rutinoside (C32H39O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O

InChI

InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7,10,17,20-27,29-32,37-44H,8-9H2,1H3,(H3-,33,34,35,36)/p+1

InChIKey

ZSWXIMXLLJRVFT-UHFFFAOYSA-O

Compound name

2-[[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]-6-methyloxane-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]+	728.21584	253.3
[M+Na]+	750.19778	258.4
[M-H]-	726.20128	248.7
[M+NH4]+	745.24238	256.0
[M+K]+	766.17172	255.9
[M+H-H2O]+	710.20582	250.8
[M+HCOO]-	772.20676	257.5
[M+CH3COO]-	786.22241	261.1
[M+Na-2H]-	748.18323	281.0
[M]+	727.20801	274.2
[M]-	727.20911	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.21584

253.3

[M+Na]+

750.19778

258.4

[M-H]-

726.20128

248.7

[M+NH4]+

745.24238

256.0

[M+K]+

766.17172

255.9

[M+H-H2O]+

710.20582

250.8

[M+HCOO]-

772.20676

257.5

[M+CH3COO]-

786.22241

261.1

[M+Na-2H]-

748.18323

281.0

[M]+

727.20801

274.2

[M]-

727.20911

274.2

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

Cyanidin 3-o-xylosyl-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe