CID 101428115

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

Structural Information

Molecular Formula
C27H28O15
SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C27H28O15/c1-27(38,8-20(32)33)9-21(34)39-10-19-23(35)24(36)25(37)26(42-19)40-12-5-15(30)22-16(31)7-17(41-18(22)6-12)11-2-3-13(28)14(29)4-11/h2-7,19,23-26,28-30,35-38H,8-10H2,1H3,(H,32,33)/t19-,23-,24+,25-,26-,27?/m1/s1
InChIKey
YDYBENNBRUQBCG-KJTOLNCNSA-N
Compound name
5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1428 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.15008 229.7
[M+Na]+ 615.13202 233.7
[M-H]- 591.13552 227.6
[M+NH4]+ 610.17662 231.4
[M+K]+ 631.10596 226.9
[M+H-H2O]+ 575.14006 218.4
[M+HCOO]- 637.14100 233.5
[M+CH3COO]- 651.15665 251.6
[M+Na-2H]- 613.11747 251.3
[M]+ 592.14225 241.5
[M]- 592.14335 241.5
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.