CID 54695483

Nsc689410

Structural Information

Molecular Formula
C26H16O8
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)C(=O)O)C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C26H16O8/c27-22-15-5-1-3-7-17(15)33-25(31)20(22)19(13-9-11-14(12-10-13)24(29)30)21-23(28)16-6-2-4-8-18(16)34-26(21)32/h1-12,19,27-28H,(H,29,30)
InChIKey
CSJVCXMPCBECQX-UHFFFAOYSA-N
Compound name
4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

456.0845 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.09178 205.6
[M+Na]+ 479.07372 215.0
[M-H]- 455.07722 216.1
[M+NH4]+ 474.11832 210.6
[M+K]+ 495.04766 213.5
[M+H-H2O]+ 439.08176 194.6
[M+HCOO]- 501.08270 220.4
[M+CH3COO]- 515.09835 214.7
[M+Na-2H]- 477.05917 209.4
[M]+ 456.08395 211.3
[M]- 456.08505 211.3
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

patents stripe