CID 3062666

1h-pyrrole-2-acetamide, 1-methyl-5-(4-methylbenzoyl)-n-(2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purin-7-yl)ethyl)-

Structural Information

Molecular Formula
C24H26N6O4
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C24H26N6O4/c1-15-5-7-16(8-6-15)21(32)18-10-9-17(27(18)2)13-19(31)25-11-12-30-14-26-22-20(30)23(33)29(4)24(34)28(22)3/h5-10,14H,11-13H2,1-4H3,(H,25,31)
InChIKey
BPVFPRBOEPFKIX-UHFFFAOYSA-N
Compound name
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.20154 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.20882 211.3
[M+Na]+ 485.19076 224.7
[M+NH4]+ 480.23536 213.8
[M+K]+ 501.16470 223.5
[M-H]- 461.19426 213.1
[M+Na-2H]- 483.17621 215.8
[M]+ 462.20099 213.4
[M]- 462.20209 213.4
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.