CID 102147833

5-[(2s,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C27H28O16
SMILES
CC(CC(=O)O)(CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)CO)O)O
InChI
InChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)43-25-22(36)17(9-28)42-26(24(25)38)41-16-6-15-20(23(37)21(16)35)13(31)5-14(40-15)10-2-3-11(29)12(30)4-10/h2-6,17,22,24-26,28-30,35-39H,7-9H2,1H3,(H,32,33)/t17-,22-,24-,25+,26-,27?/m1/s1
InChIKey
TWASANFVJKQVEK-CKYAXUSESA-N
Compound name
5-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.13776 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.14504 230.7
[M+Na]+ 631.12698 234.6
[M-H]- 607.13048 228.8
[M+NH4]+ 626.17158 232.5
[M+K]+ 647.10092 228.1
[M+H-H2O]+ 591.13502 220.0
[M+HCOO]- 653.13596 234.5
[M+CH3COO]- 667.15161 238.7
[M+Na-2H]- 629.11243 252.7
[M]+ 608.13721 242.0
[M]- 608.13831 242.0
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.