CID 369524

Nsc641379

Structural Information

Molecular Formula
C31H27N3O8
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC(=NC(=C3)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C31H27N3O8/c35-28(36)18-33(19-29(37)38)16-26-14-25(15-27(32-26)17-34(20-30(39)40)21-31(41)42)13-12-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22/h1-5,8-11,14-15H,16-21H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
RZYIIRHQXGLACC-UHFFFAOYSA-N
Compound name
2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.1798 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.18708 235.1
[M+Na]+ 592.16902 238.6
[M-H]- 568.17252 234.3
[M+NH4]+ 587.21362 232.9
[M+K]+ 608.14296 232.9
[M+H-H2O]+ 552.17706 216.4
[M+HCOO]- 614.17800 237.0
[M+CH3COO]- 628.19365 254.7
[M+Na-2H]- 590.15447 226.4
[M]+ 569.17925 225.9
[M]- 569.18035 225.9
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.