CID 171118710

(2r,7''s)-8-(1-phenyl-2-carboxyethyl)pinocembrin

Structural Information

Molecular Formula
C24H20O6
SMILES
C1[C@@H](OC2=C(C1=O)C(=CC(=C2[C@@H](CC(=O)O)C3=CC=CC=C3)O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H20O6/c25-17-12-18(26)23-19(27)13-20(15-9-5-2-6-10-15)30-24(23)22(17)16(11-21(28)29)14-7-3-1-4-8-14/h1-10,12,16,20,25-26H,11,13H2,(H,28,29)/t16-,20+/m0/s1
InChIKey
XKRIQNHYKWYXNP-OXJNMPFZSA-N
Compound name
(3S)-3-[(2R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13326 194.3
[M+Na]+ 427.11520 199.2
[M-H]- 403.11870 201.3
[M+NH4]+ 422.15980 201.6
[M+K]+ 443.08914 195.7
[M+H-H2O]+ 387.12324 184.8
[M+HCOO]- 449.12418 207.0
[M+CH3COO]- 463.13983 219.4
[M+Na-2H]- 425.10065 194.4
[M]+ 404.12543 193.0
[M]- 404.12653 193.0
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.