CID 101243496

2-hydroxy-4-oxo-4-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methoxy]butanoic acid

Structural Information

Molecular Formula
C31H34O19
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(C(=O)O)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C31H34O19/c32-8-17-22(37)25(40)27(42)29(48-17)21-16(7-15-20(24(21)39)12(34)5-14(47-15)10-1-3-11(33)4-2-10)49-31-28(43)26(41)23(38)18(50-31)9-46-19(36)6-13(35)30(44)45/h1-5,7,13,17-18,22-23,25-29,31-33,35,37-43H,6,8-9H2,(H,44,45)/t13?,17-,18-,22-,23-,25+,26+,27-,28-,29+,31-/m1/s1
InChIKey
DQHONSTZNOARKJ-QNGLSYSOSA-N
Compound name
2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.16943 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.17671 252.0
[M+Na]+ 733.15865 254.0
[M-H]- 709.16215 250.3
[M+NH4]+ 728.20325 253.5
[M+K]+ 749.13259 250.1
[M+H-H2O]+ 693.16669 244.0
[M+HCOO]- 755.16763 255.0
[M+CH3COO]- 769.18328 258.7
[M+Na-2H]- 731.14410 276.7
[M]+ 710.16888 264.2
[M]- 710.16998 264.2
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.