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
2
Annotation Hits

602
References

3878
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 177.7
[M+Na]+ 369.17446 180.9
[M+NH4]+ 364.21906 176.8
[M+K]+ 385.14840 181.4
[M-H]- 345.17796 171.3
[M+Na-2H]- 367.15991 174.8
[M]+ 346.18469 174.9
[M]- 346.18579 174.9
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