PubChemLite - 3,4',5,7-tetrahydroxy-3',5'-dimethoxyflavylium(1+) (C29H35O16)

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)OC)O)OC)O)O)O)O)O)O)O)O

InChI

InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1

InChIKey

YCDMGCUGMVVWAB-UHFFFAOYSA-O

Compound name

2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-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]+	640.19978	236.2
[M+Na]+	662.18172	237.1
[M+NH4]+	657.22632	236.3
[M+K]+	678.15566	243.1
[M-H]-	638.18522	230.0
[M+Na-2H]-	660.16717	255.7
[M]+	639.19195	234.4
[M]-	639.19305	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.19978

236.2

[M+Na]+

662.18172

237.1

[M+NH4]+

657.22632

236.3

[M+K]+

678.15566

243.1

[M-H]-

638.18522

230.0

[M+Na-2H]-

660.16717

255.7

[M]+

639.19195

234.4

[M]-

639.19305

234.4

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

3,4',5,7-tetrahydroxy-3',5'-dimethoxyflavylium(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe