PubChemLite - 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)- (C24H26N6O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.20882	212.6
[M+Na]+	485.19076	223.3
[M-H]-	461.19426	219.8
[M+NH4]+	480.23536	218.9
[M+K]+	501.16470	217.0
[M+H-H2O]+	445.19880	201.9
[M+HCOO]-	507.19974	230.9
[M+CH3COO]-	521.21539	239.8
[M+Na-2H]-	483.17621	208.8
[M]+	462.20099	220.6
[M]-	462.20209	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.20882

212.6

[M+Na]+

485.19076

223.3

[M-H]-

461.19426

219.8

[M+NH4]+

480.23536

218.9

[M+K]+

501.16470

217.0

[M+H-H2O]+

445.19880

201.9

[M+HCOO]-

507.19974

230.9

[M+CH3COO]-

521.21539

239.8

[M+Na-2H]-

483.17621

208.8

[M]+

462.20099

220.6

[M]-

462.20209

220.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

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