CID 488040

3,7,11-tris(carboxymethyl)-3,7,11,17-tetraaza-bicyclo(11.3.1)heptadeca-1(17),13,15-triene

Structural Information

Molecular Formula

SMILES

C1CN(CCCN(CC2=CC=CC(=N2)CN(C1)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C19H28N4O6/c24-17(25)12-21-6-2-8-22(13-18(26)27)10-15-4-1-5-16(20-15)11-23(9-3-7-21)14-19(28)29/h1,4-5H,2-3,6-14H2,(H,24,25)(H,26,27)(H,28,29)

InChIKey

UMFGYGGNTVAWBS-UHFFFAOYSA-N

Compound name

2-[3,11-bis(carboxymethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]acetic acid

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 408.2009 Da
Monoisotopic Mass: -6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.20818	194.4
[M+Na]+	431.19012	196.0
[M-H]-	407.19362	185.6
[M+NH4]+	426.23472	195.4
[M+K]+	447.16406	193.6
[M+H-H2O]+	391.19816	188.7
[M+HCOO]-	453.19910	197.5
[M+CH3COO]-	467.21475	211.8
[M+Na-2H]-	429.17557	192.1
[M]+	408.20035	187.4
[M]-	408.20145	187.4

Literature stripe

Patent stripe