CID 74978435

Tetramethylquercetin 3-rutinoside

Structural Information

Molecular Formula
C31H38O16
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

666.216 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.22328 249.7
[M+Na]+ 689.20522 250.1
[M+NH4]+ 684.24982 249.4
[M+K]+ 705.17916 255.5
[M-H]- 665.20872 243.3
[M+Na-2H]- 687.19067 268.8
[M]+ 666.21545 247.6
[M]- 666.21655 247.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.