CID 11100750

220554-75-6

Structural Information

Molecular Formula
C16H33N7O3
SMILES
C1CNCCN(CCCN(CCN(C1)CC(=O)N)CC(=O)N)CC(=O)N
InChI
InChI=1S/C16H33N7O3/c17-14(24)11-21-6-2-7-23(13-16(19)26)10-9-22(12-15(18)25)5-1-3-20-4-8-21/h20H,1-13H2,(H2,17,24)(H2,18,25)(H2,19,26)
InChIKey
NHUCOLBHAHUYHO-UHFFFAOYSA-N
Compound name
2-[4,8-bis(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

371.2645 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.27178 188.9
[M+Na]+ 394.25372 187.7
[M-H]- 370.25722 181.7
[M+NH4]+ 389.29832 189.8
[M+K]+ 410.22766 185.7
[M+H-H2O]+ 354.26176 182.0
[M+HCOO]- 416.26270 196.3
[M+CH3COO]- 430.27835 215.5
[M+Na-2H]- 392.23917 183.2
[M]+ 371.26395 173.1
[M]- 371.26505 173.1
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