CID 79991

N,n'-hexane-1,6-diylbis(hexahydro-2-oxo-1h-azepine-1-carboxamide)

Structural Information

Molecular Formula
C20H34N4O4
SMILES
C1CCC(=O)N(CC1)C(=O)NCCCCCCNC(=O)N2CCCCCC2=O
InChI
InChI=1S/C20H34N4O4/c25-17-11-5-3-9-15-23(17)19(27)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(24)26/h1-16H2,(H,21,27)(H,22,28)
InChIKey
YOVRNJUIHVNXCB-UHFFFAOYSA-N
Compound name
2-oxo-N-[6-[(2-oxoazepane-1-carbonyl)amino]hexyl]azepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

127
Patents

394.258 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.26528 195.8
[M+Na]+ 417.24722 195.4
[M-H]- 393.25072 200.1
[M+NH4]+ 412.29182 201.9
[M+K]+ 433.22116 198.9
[M+H-H2O]+ 377.25526 185.6
[M+HCOO]- 439.25620 207.1
[M+CH3COO]- 453.27185 226.7
[M+Na-2H]- 415.23267 192.4
[M]+ 394.25745 186.7
[M]- 394.25855 186.7
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