CID 128465

84256-91-7

Structural Information

Molecular Formula
C19H24BrN3O9
SMILES
C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr
InChI
InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
VOQPQBGCWBEYEV-UHFFFAOYSA-N
Compound name
2-[[2-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propyl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

517.0696 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.07688 198.9
[M+Na]+ 540.05882 191.4
[M+NH4]+ 535.10342 233.7
[M+K]+ 556.03276 232.1
[M-H]- 516.06232 193.2
[M+Na-2H]- 538.04427 193.6
[M]+ 517.06905 193.8
[M]- 517.07015 193.8
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