PubChemLite - Cyanidin 3-(2g-glucosylrutinoside) (C33H41O20)

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(C(O6)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1

InChIKey

MSUVUDCULKNUJL-UHFFFAOYSA-O

Compound name

2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	758.22638	253.2
[M+Na]+	780.20832	253.8
[M+NH4]+	775.25292	253.7
[M+K]+	796.18226	261.1
[M-H]-	756.21182	247.7
[M+Na-2H]-	778.19377	275.2
[M]+	757.21855	252.0
[M]-	757.21965	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.22638

253.2

[M+Na]+

780.20832

253.8

[M+NH4]+

775.25292

253.7

[M+K]+

796.18226

261.1

[M-H]-

756.21182

247.7

[M+Na-2H]-

778.19377

275.2

[M]+

757.21855

252.0

[M]-

757.21965

252.0

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

Cyanidin 3-(2g-glucosylrutinoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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