CID 163101287

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

Structural Information

Molecular Formula
C24H22O13
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)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/C24H22O13/c25-11-6-12(10-4-2-1-3-5-10)35-13-7-14(19(29)21(31)18(11)13)36-24-23(33)22(32)20(30)15(37-24)9-34-17(28)8-16(26)27/h1-7,15,20,22-24,29-33H,8-9H2,(H,26,27)/t15-,20-,22+,23-,24-/m1/s1
InChIKey
NLRUTPIOMCJQKC-ZRKQWZGSSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-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

518.106 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.11328 212.8
[M+Na]+ 541.09522 216.5
[M-H]- 517.09872 217.4
[M+NH4]+ 536.13982 212.1
[M+K]+ 557.06916 219.0
[M+H-H2O]+ 501.10326 202.6
[M+HCOO]- 563.10420 219.4
[M+CH3COO]- 577.11985 238.2
[M+Na-2H]- 539.08067 210.8
[M]+ 518.10545 216.9
[M]- 518.10655 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.