CID 491505

Schembl6694410

Structural Information

Molecular Formula
C30H28ClN3O4
SMILES
C1COCCN1CC2=CC3=C4C(=C2)OCC(N4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)C6=CC=CC=C6
InChI
InChI=1S/C30H28ClN3O4/c31-23-8-6-20(7-9-23)16-32-30(36)25-18-34-26(22-4-2-1-3-5-22)19-38-27-15-21(14-24(28(27)34)29(25)35)17-33-10-12-37-13-11-33/h1-9,14-15,18,26H,10-13,16-17,19H2,(H,32,36)
InChIKey
UEXNIUUEHYSRRO-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

529.1768 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.18408 229.5
[M+Na]+ 552.16602 233.8
[M-H]- 528.16952 239.4
[M+NH4]+ 547.21062 230.7
[M+K]+ 568.13996 228.7
[M+H-H2O]+ 512.17406 214.6
[M+HCOO]- 574.17500 234.2
[M+CH3COO]- 588.19065 234.2
[M+Na-2H]- 550.15147 230.1
[M]+ 529.17625 230.0
[M]- 529.17735 230.0
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.