CID 73829993

6''-(4-carboxy-3-hydroxy-3-methylbutanoyl)hyperin

Structural Information

Molecular Formula
C27H28O16
SMILES
CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)
InChIKey
FMMBDZGNMFRGMV-UHFFFAOYSA-N
Compound name
5-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.13776 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.14504 227.2
[M+Na]+ 631.12698 229.2
[M+NH4]+ 626.17158 228.2
[M+K]+ 647.10092 233.0
[M-H]- 607.13048 221.8
[M+Na-2H]- 629.11243 246.6
[M]+ 608.13721 226.2
[M]- 608.13831 226.2
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.