CID 104751

Bapta

Structural Information

Molecular Formula
C22H24N2O10
SMILES
C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
FTEDXVNDVHYDQW-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1993
References

8783
Patents

476.1431 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15038 204.4
[M+Na]+ 499.13232 208.6
[M+NH4]+ 494.17692 204.0
[M+K]+ 515.10626 209.4
[M-H]- 475.13582 202.3
[M+Na-2H]- 497.11777 205.1
[M]+ 476.14255 203.3
[M]- 476.14365 203.3
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