CID 45579

Trisodium-2-(hydroxycyclohexyl)ethylenediamine triacetate

Structural Information

Molecular Formula
C14H24N2O7
SMILES
C1CCC(C(C1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C14H24N2O7/c17-11-4-2-1-3-10(11)16(9-14(22)23)6-5-15(7-12(18)19)8-13(20)21/h10-11,17H,1-9H2,(H,18,19)(H,20,21)(H,22,23)
InChIKey
XEGLIPUGSXZGNO-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[2-[carboxymethyl-(2-hydroxycyclohexyl)amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

332.15836 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16564 173.8
[M+Na]+ 355.14758 173.1
[M-H]- 331.15108 172.7
[M+NH4]+ 350.19218 184.2
[M+K]+ 371.12152 174.2
[M+H-H2O]+ 315.15562 166.5
[M+HCOO]- 377.15656 188.3
[M+CH3COO]- 391.17221 211.4
[M+Na-2H]- 353.13303 170.2
[M]+ 332.15781 171.2
[M]- 332.15891 171.2
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