CID 387353

1,4,7,10-tetraazacyclododecane-1,7-diacetic acid

Structural Information

Molecular Formula
C12H24N4O4
SMILES
C1CN(CCNCCN(CCN1)CC(=O)O)CC(=O)O
InChI
InChI=1S/C12H24N4O4/c17-11(18)9-15-5-1-13-2-6-16(10-12(19)20)8-4-14-3-7-15/h13-14H,1-10H2,(H,17,18)(H,19,20)
InChIKey
SPSJFVXUOKRIGT-UHFFFAOYSA-N
Compound name
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

308
Patents

288.17975 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.18703 169.5
[M+Na]+ 311.16897 170.4
[M-H]- 287.17247 158.9
[M+NH4]+ 306.21357 173.3
[M+K]+ 327.14291 167.8
[M+H-H2O]+ 271.17701 163.7
[M+HCOO]- 333.17795 174.0
[M+CH3COO]- 347.19360 185.1
[M+Na-2H]- 309.15442 166.9
[M]+ 288.17920 156.1
[M]- 288.18030 156.1
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