CID 90659102

3,7,4'-trimethylquercetagetin 3'-o-beta-d-glucoside

Structural Information

Molecular Formula
C24H26O13
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C24H26O13/c1-32-10-5-4-9(6-11(10)36-24-21(31)20(30)17(27)14(8-25)37-24)22-23(34-3)19(29)15-12(35-22)7-13(33-2)16(26)18(15)28/h4-7,14,17,20-21,24-28,30-31H,8H2,1-3H3/t14-,17-,20+,21-,24-/m1/s1
InChIKey
MZSDWGJFUQVMRD-LKOQWUSFSA-N
Compound name
5,6-dihydroxy-3,7-dimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

522.1373 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14458 218.8
[M+Na]+ 545.12652 224.8
[M-H]- 521.13002 224.3
[M+NH4]+ 540.17112 219.0
[M+K]+ 561.10046 227.6
[M+H-H2O]+ 505.13456 208.2
[M+HCOO]- 567.13550 226.6
[M+CH3COO]- 581.15115 242.1
[M+Na-2H]- 543.11197 216.7
[M]+ 522.13675 226.8
[M]- 522.13785 226.8
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.