CID 73813319

Catechin 3',7-diglucoside

Structural Information

Molecular Formula
C27H34O16
SMILES
C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI
InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2
InChIKey
QTRNMQGMJVCPJM-UHFFFAOYSA-N
Compound name
2-[[3,5-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.1847 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.19198 235.6
[M+Na]+ 637.17392 235.9
[M+NH4]+ 632.21852 235.3
[M+K]+ 653.14786 241.8
[M-H]- 613.17742 228.7
[M+Na-2H]- 635.15937 254.3
[M]+ 614.18415 233.4
[M]- 614.18525 233.4
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.