PubChemLite - Malvidin 3-rhamnoside (C23H25O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O

InChI

InChI=1S/C23H24O11/c1-9-18(26)20(28)21(29)23(32-9)34-17-8-12-13(25)6-11(24)7-14(12)33-22(17)10-4-15(30-2)19(27)16(5-10)31-3/h4-9,18,20-21,23,26,28-29H,1-3H3,(H2-,24,25,27)/p+1

InChIKey

IBKIPCPWNULPMQ-UHFFFAOYSA-O

Compound name

2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-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]+	478.14696	210.8
[M+Na]+	500.12890	224.7
[M+NH4]+	495.17350	214.5
[M+K]+	516.10284	223.5
[M-H]-	476.13240	216.9
[M+Na-2H]-	498.11435	211.9
[M]+	477.13913	214.6
[M]-	477.14023	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14696

210.8

[M+Na]+

500.12890

224.7

[M+NH4]+

495.17350

214.5

[M+K]+

516.10284

223.5

[M-H]-

476.13240

216.9

[M+Na-2H]-

498.11435

211.9

[M]+

477.13913

214.6

[M]-

477.14023

214.6

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

Malvidin 3-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe