CID 124326

56491-86-2

Structural Information

Molecular Formula
C12H21N3O6
SMILES
C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
JHALWMSZGCVVEM-UHFFFAOYSA-N
Compound name
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

334
References

12481
Patents

303.14304 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15032 203.9
[M+Na]+ 326.13226 204.9
[M-H]- 302.13576 203.4
[M+NH4]+ 321.17686 203.6
[M+K]+ 342.10620 202.6
[M+H-H2O]+ 286.14030 194.8
[M+HCOO]- 348.14124 204.0
[M+CH3COO]- 362.15689 204.5
[M+Na-2H]- 324.11771 204.9
[M]+ 303.14249 203.7
[M]- 303.14359 203.7
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