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 218.9
[M+Na]+ 527.26287 215.3
[M-H]- 503.26637 203.3
[M+NH4]+ 522.30747 221.8
[M+K]+ 543.23681 214.9
[M+H-H2O]+ 487.27091 217.2
[M+HCOO]- 549.27185 212.5
[M+CH3COO]- 563.28750 217.1
[M+Na-2H]- 525.24832 219.7
[M]+ 504.27310 216.4
[M]- 504.27420 216.4
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.