CID 30682562

345612-63-7

Structural Information

Molecular Formula
C18H36N8O4
SMILES
C1CN(CCN(CCCN(CCN(C1)CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
InChI
InChI=1S/C18H36N8O4/c19-15(27)11-23-3-1-4-24(12-16(20)28)8-10-26(14-18(22)30)6-2-5-25(9-7-23)13-17(21)29/h1-14H2,(H2,19,27)(H2,20,28)(H2,21,29)(H2,22,30)
InChIKey
IELGXFGSUVHRIY-UHFFFAOYSA-N
Compound name
2-[4,8,11-tris(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

31
Patents

428.28595 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29323 200.2
[M+Na]+ 451.27517 198.6
[M-H]- 427.27867 194.3
[M+NH4]+ 446.31977 199.1
[M+K]+ 467.24911 197.7
[M+H-H2O]+ 411.28321 193.2
[M+HCOO]- 473.28415 208.4
[M+CH3COO]- 487.29980 232.5
[M+Na-2H]- 449.26062 192.6
[M]+ 428.28540 185.9
[M]- 428.28650 185.9
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