CID 91810415

1173285-13-6

Structural Information

Molecular Formula
C36H18O12
SMILES
C1=C(C=C(C=C1C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O)C#CC3=CC(=CC(=C3)C(=O)O)C(=O)O)C#CC4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C36H18O12/c37-31(38)25-10-22(11-26(16-25)32(39)40)4-1-19-7-20(2-5-23-12-27(33(41)42)17-28(13-23)34(43)44)9-21(8-19)3-6-24-14-29(35(45)46)18-30(15-24)36(47)48/h7-18H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
WTVGQYZERGWQAK-UHFFFAOYSA-N
Compound name
5-[2-[3,5-bis[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

642.07983 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.08711 227.7
[M+Na]+ 665.06905 231.6
[M+NH4]+ 660.11365 223.1
[M+K]+ 681.04299 224.4
[M-H]- 641.07255 217.6
[M+Na-2H]- 663.05450 222.3
[M]+ 642.07928 224.2
[M]- 642.08038 224.2
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

patents stripe