CID 20442

1,2-diaminopropane-n,n,n',n'-tetraacetic acid

Structural Information

Molecular Formula
C11H18N2O8
SMILES
CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKey
XNCSCQSQSGDGES-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

15973
Patents

306.10632 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11360 165.3
[M+Na]+ 329.09554 166.6
[M-H]- 305.09904 162.0
[M+NH4]+ 324.14014 187.0
[M+K]+ 345.06948 169.4
[M+H-H2O]+ 289.10358 158.6
[M+HCOO]- 351.10452 177.5
[M+CH3COO]- 365.12017 207.6
[M+Na-2H]- 327.08099 161.3
[M]+ 306.10577 167.1
[M]- 306.10687 167.1
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