CID 14311173

3-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C26H27O15
SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C26H26O15/c1-36-15-3-10(4-16(37-2)21(15)32)25-17(7-12-13(28)5-11(27)6-14(12)39-25)40-26-24(35)23(34)22(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,22-24,26,33-35H,8-9H2,1-2H3,(H3-,27,28,29,30,32)/p+1/t18-,22-,23+,24-,26-/m1/s1
InChIKey
ORZQHBRJUMAOIF-UUGZZFCKSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.14228 230.8
[M+Na]+ 602.12422 236.7
[M-H]- 578.12772 228.0
[M+NH4]+ 597.16882 233.8
[M+K]+ 618.09816 229.3
[M+H-H2O]+ 562.13226 221.8
[M+HCOO]- 624.13320 235.8
[M+CH3COO]- 638.14885 242.6
[M+Na-2H]- 600.10967 254.7
[M]+ 579.13445 254.7
[M]- 579.13555 254.7
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.