CID 102463143

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

Structural Information

Molecular Formula
C24H22O14
SMILES
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[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/C24H22O14/c25-12-2-1-9(3-13(12)26)11-7-35-15-5-10(4-14(27)19(15)20(11)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29)/t16-,21-,22+,23-,24-/m1/s1
InChIKey
YMKBDPAXCTWFFC-RSEYPYQYSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-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

534.10095 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.10823 215.5
[M+Na]+ 557.09017 226.3
[M-H]- 533.09367 219.8
[M+NH4]+ 552.13477 224.2
[M+K]+ 573.06411 222.3
[M+H-H2O]+ 517.09821 205.4
[M+HCOO]- 579.09915 226.4
[M+CH3COO]- 593.11480 241.2
[M+Na-2H]- 555.07562 243.9
[M]+ 534.10040 234.7
[M]- 534.10150 234.7
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.