PubChemLite - 886588-63-2 (C33H30N8O4)

Structural Information

Molecular Formula

SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N4C(=O)C5=CC=CC=C5C4=O)N(C(=O)N(C2=O)CC6=NC7=CC=CC=C7C(=N6)C)C

InChI

InChI=1S/C33H30N8O4/c1-4-5-17-39-27-28(37(3)33(45)40(31(27)44)19-26-34-20(2)22-12-8-9-15-25(22)35-26)36-32(39)38-16-10-11-21(18-38)41-29(42)23-13-6-7-14-24(23)30(41)43/h6-9,12-15,21H,10-11,16-19H2,1-3H3/t21-/m1/s1

InChIKey

OXVXJPINFRNEPM-OAQYLSRUSA-N

Compound name

7-but-2-ynyl-8-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-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]+	603.24628	244.8
[M+Na]+	625.22822	255.6
[M-H]-	601.23172	245.3
[M+NH4]+	620.27282	240.8
[M+K]+	641.20216	240.9
[M+H-H2O]+	585.23626	223.2
[M+HCOO]-	647.23720	244.8
[M+CH3COO]-	661.25285	245.5
[M+Na-2H]-	623.21367	234.8
[M]+	602.23845	240.6
[M]-	602.23955	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.24628

244.8

[M+Na]+

625.22822

255.6

[M-H]-

601.23172

245.3

[M+NH4]+

620.27282

240.8

[M+K]+

641.20216

240.9

[M+H-H2O]+

585.23626

223.2

[M+HCOO]-

647.23720

244.8

[M+CH3COO]-

661.25285

245.5

[M+Na-2H]-

623.21367

234.8

[M]+

602.23845

240.6

[M]-

602.23955

240.6

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

886588-63-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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