PubChemLite - Cyanidin 3-(3'',6''-dimalonylglucoside) (C27H25O17)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O)O)O

InChI

InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1

InChIKey

CXGHPQSURHQOBH-MQWSOPDOSA-O

Compound name

3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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]+	622.11648	228.5
[M+Na]+	644.09842	231.1
[M+NH4]+	639.14302	230.2
[M+K]+	660.07236	234.7
[M-H]-	620.10192	224.0
[M+Na-2H]-	642.08387	250.2
[M]+	621.10865	228.2
[M]-	621.10975	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.11648

228.5

[M+Na]+

644.09842

231.1

[M+NH4]+

639.14302

230.2

[M+K]+

660.07236

234.7

[M-H]-

620.10192

224.0

[M+Na-2H]-

642.08387

250.2

[M]+

621.10865

228.2

[M]-

621.10975

228.2

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

Cyanidin 3-(3'',6''-dimalonylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe