PubChemLite - 1638744-06-5 (C25H29BrN8O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4C/C=C(/C)\Br)N5CCC[C@H](C5)N)N(C3=O)C

InChI

InChI=1S/C25H29BrN8O2/c1-15(26)10-12-33-21-22(30-24(33)32-11-6-7-17(27)13-32)31(3)25(36)34(23(21)35)14-20-28-16(2)18-8-4-5-9-19(18)29-20/h4-5,8-10,17H,6-7,11-14,27H2,1-3H3/b15-10-/t17-/m1/s1

InChIKey

KOVUTSTYXMWMHQ-XBNGYDHASA-N

Compound name

8-[(3R)-3-aminopiperidin-1-yl]-7-[(Z)-3-bromobut-2-enyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

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]+	553.16695	226.6
[M+Na]+	575.14889	238.3
[M-H]-	551.15239	232.1
[M+NH4]+	570.19349	229.9
[M+K]+	591.12283	222.7
[M+H-H2O]+	535.15693	220.9
[M+HCOO]-	597.15787	234.4
[M+CH3COO]-	611.17352	233.4
[M+Na-2H]-	573.13434	225.1
[M]+	552.15912	245.2
[M]-	552.16022	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.16695

226.6

[M+Na]+

575.14889

238.3

[M-H]-

551.15239

232.1

[M+NH4]+

570.19349

229.9

[M+K]+

591.12283

222.7

[M+H-H2O]+

535.15693

220.9

[M+HCOO]-

597.15787

234.4

[M+CH3COO]-

611.17352

233.4

[M+Na-2H]-

573.13434

225.1

[M]+

552.15912

245.2

[M]-

552.16022

245.2

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

1638744-06-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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