CID 14034024

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

Structural Information

Molecular Formula
C31H35O18
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CCC(=O)O)O)O)O)O
InChI
InChI=1S/C31H34O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)6-5-21(35)36/h1-4,7-9,19-20,23-28,30-32,38-43H,5-6,10-11H2,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
WEDQIJAUFIWMNC-UPJXQTEWSA-O
Compound name
4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.1823 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.18958 249.1
[M+Na]+ 718.17152 253.4
[M-H]- 694.17502 245.9
[M+NH4]+ 713.21612 251.7
[M+K]+ 734.14546 248.9
[M+H-H2O]+ 678.17956 242.2
[M+HCOO]- 740.18050 253.3
[M+CH3COO]- 754.19615 256.9
[M+Na-2H]- 716.15697 274.9
[M]+ 695.18175 271.8
[M]- 695.18285 271.8
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.