CID 5855405

1-methyl-n-[3-(1-methylethyl)-5,8-dioxo-7-(phenylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-2-pyrrolidinecarboxamide, 9ci

Structural Information

Molecular Formula
C29H36N4O4
SMILES
CC(C)C1C(C(=O)NC(C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)C4CCCN4C
InChI
InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/b16-15-
InChIKey
IDZLSIWTJUALRQ-NXVVXOECSA-N
Compound name
N-[(10Z)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.27365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.28093 213.8
[M+Na]+ 527.26287 220.6
[M+NH4]+ 522.30747 217.7
[M+K]+ 543.23681 216.3
[M-H]- 503.26637 209.6
[M+Na-2H]- 525.24832 204.0
[M]+ 504.27310 212.7
[M]- 504.27420 212.7
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.