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	214.6
[M+Na]+	500.12890	220.5
[M-H]-	476.13240	220.3
[M+NH4]+	495.17350	216.5
[M+K]+	516.10284	215.8
[M+H-H2O]+	460.13694	207.2
[M+HCOO]-	522.13788	222.1
[M+CH3COO]-	536.15353	224.8
[M+Na-2H]-	498.11435	215.6
[M]+	477.13913	218.3
[M]-	477.14023	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14696

214.6

[M+Na]+

500.12890

220.5

[M-H]-

476.13240

220.3

[M+NH4]+

495.17350

216.5

[M+K]+

516.10284

215.8

[M+H-H2O]+

460.13694

207.2

[M+HCOO]-

522.13788

222.1

[M+CH3COO]-

536.15353

224.8

[M+Na-2H]-

498.11435

215.6

[M]+

477.13913

218.3

[M]-

477.14023

218.3

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