CID 5742705

(z)-4-(3-{4-[3-((z)-3-carboxy-3-hydroxy-allanoyl)-phenoxymethyl]-benzyloxy}-phenyl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C28H22O10
SMILES
C1=CC(=CC(=C1)OCC2=CC=C(C=C2)COC3=CC=CC(=C3)/C(=C/C(=O)C(=O)O)/O)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C28H22O10/c29-23(13-25(31)27(33)34)19-3-1-5-21(11-19)37-15-17-7-9-18(10-8-17)16-38-22-6-2-4-20(12-22)24(30)14-26(32)28(35)36/h1-14,29-30H,15-16H2,(H,33,34)(H,35,36)/b23-13-,24-14-
InChIKey
HMWPACMOQISDPS-GACBQCINSA-N
Compound name
(Z)-4-[3-[[4-[[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenoxy]methyl]phenyl]methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.1213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.12858 215.7
[M+Na]+ 541.11052 215.7
[M-H]- 517.11402 218.9
[M+NH4]+ 536.15512 216.4
[M+K]+ 557.08446 213.9
[M+H-H2O]+ 501.11856 205.5
[M+HCOO]- 563.11950 227.1
[M+CH3COO]- 577.13515 236.3
[M+Na-2H]- 539.09597 209.6
[M]+ 518.12075 216.7
[M]- 518.12185 216.7
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.