CID 394193

Nsc697462

Structural Information

Molecular Formula
C20H24N4O4
SMILES
CCOC(=O)C1=C(C(=C2N1CCCCC2)C(=O)N)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C20H24N4O4/c1-2-28-19(26)17-16(23-20(27)22-13-9-5-3-6-10-13)15(18(21)25)14-11-7-4-8-12-24(14)17/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H2,21,25)(H2,22,23,27)
InChIKey
BJYOMSNPQNARNL-UHFFFAOYSA-N
Compound name
ethyl 1-carbamoyl-2-(phenylcarbamoylamino)-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

384.17975 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18703 190.8
[M+Na]+ 407.16897 192.6
[M-H]- 383.17247 197.5
[M+NH4]+ 402.21357 201.6
[M+K]+ 423.14291 195.1
[M+H-H2O]+ 367.17701 181.9
[M+HCOO]- 429.17795 209.8
[M+CH3COO]- 443.19360 225.2
[M+Na-2H]- 405.15442 189.7
[M]+ 384.17920 186.0
[M]- 384.18030 186.0
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.