CID 107830

217973-03-0

Structural Information

Molecular Formula
C14H26N4O6
SMILES
C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H26N4O6/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKey
HHLZCENAOIROSL-UHFFFAOYSA-N
Compound name
2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

62
References

4460
Patents

346.18524 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19252 179.9
[M+Na]+ 369.17446 180.7
[M-H]- 345.17796 169.6
[M+NH4]+ 364.21906 181.3
[M+K]+ 385.14840 178.9
[M+H-H2O]+ 329.18250 174.3
[M+HCOO]- 391.18344 183.4
[M+CH3COO]- 405.19909 197.1
[M+Na-2H]- 367.15991 175.2
[M]+ 346.18469 169.3
[M]- 346.18579 169.3
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

No patent data available for this compound.