CID 394192

Nsc697461

Structural Information

Molecular Formula
C18H28N4O4
SMILES
CCCCNC(=O)NC1=C(N2CCCCCC2=C1C(=O)N)C(=O)OCC
InChI
InChI=1S/C18H28N4O4/c1-3-5-10-20-18(25)21-14-13(16(19)23)12-9-7-6-8-11-22(12)15(14)17(24)26-4-2/h3-11H2,1-2H3,(H2,19,23)(H2,20,21,25)
InChIKey
RWZGYFQWQFSRTM-UHFFFAOYSA-N
Compound name
ethyl 2-(butylcarbamoylamino)-1-carbamoyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.21106 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.21834 186.3
[M+Na]+ 387.20028 187.6
[M-H]- 363.20378 189.7
[M+NH4]+ 382.24488 198.2
[M+K]+ 403.17422 190.8
[M+H-H2O]+ 347.20832 177.8
[M+HCOO]- 409.20926 204.5
[M+CH3COO]- 423.22491 223.4
[M+Na-2H]- 385.18573 183.9
[M]+ 364.21051 183.0
[M]- 364.21161 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.