CID 11560395

1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane

Structural Information

Molecular Formula
C16H32N8O4
SMILES
C1CN(CCN(CCN(CCN1CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
InChI
InChI=1S/C16H32N8O4/c17-13(25)9-21-1-2-22(10-14(18)26)5-6-24(12-16(20)28)8-7-23(4-3-21)11-15(19)27/h1-12H2,(H2,17,25)(H2,18,26)(H2,19,27)(H2,20,28)
InChIKey
FQIHLPGWBOBPSG-UHFFFAOYSA-N
Compound name
2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

1014
Patents

400.25464 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26192 193.2
[M+Na]+ 423.24386 193.0
[M-H]- 399.24736 187.2
[M+NH4]+ 418.28846 193.6
[M+K]+ 439.21780 192.2
[M+H-H2O]+ 383.25190 186.3
[M+HCOO]- 445.25284 203.0
[M+CH3COO]- 459.26849 228.6
[M+Na-2H]- 421.22931 186.5
[M]+ 400.25409 180.5
[M]- 400.25519 180.5
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