CID 134715

Aminobenzyl-edta

Structural Information

Molecular Formula
C17H23N3O8
SMILES
C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N
InChI
InChI=1S/C17H23N3O8/c18-12-3-1-11(2-4-12)5-13(20(9-16(25)26)10-17(27)28)6-19(7-14(21)22)8-15(23)24/h1-4,13H,5-10,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
RPBJIOJIMOUOIN-UHFFFAOYSA-N
Compound name
2-[[3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

123
Patents

397.14853 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15581 188.2
[M+Na]+ 420.13775 189.3
[M+NH4]+ 415.18235 208.9
[M+K]+ 436.11169 191.8
[M-H]- 396.14125 184.0
[M+Na-2H]- 418.12320 185.8
[M]+ 397.14798 185.9
[M]- 397.14908 185.9
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