PubChemLite - Tetramethylquercetin 3-rutinoside (C31H38O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4)OC)OC)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O

InChI

InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3

InChIKey

MEJNXDYVXPUWEN-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

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]+	667.22328	251.8
[M+Na]+	689.20522	256.0
[M-H]-	665.20872	248.1
[M+NH4]+	684.24982	253.3
[M+K]+	705.17916	249.1
[M+H-H2O]+	649.21326	244.8
[M+HCOO]-	711.21420	254.9
[M+CH3COO]-	725.22985	258.6
[M+Na-2H]-	687.19067	275.0
[M]+	666.21545	261.5
[M]-	666.21655	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.22328

251.8

[M+Na]+

689.20522

256.0

[M-H]-

665.20872

248.1

[M+NH4]+

684.24982

253.3

[M+K]+

705.17916

249.1

[M+H-H2O]+

649.21326

244.8

[M+HCOO]-

711.21420

254.9

[M+CH3COO]-

725.22985

258.6

[M+Na-2H]-

687.19067

275.0

[M]+

666.21545

261.5

[M]-

666.21655

261.5

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

Tetramethylquercetin 3-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe