PubChemLite - Azd-4877 (C28H33N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C(=NS3)C)C(=O)N2CC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3

InChIKey

SMFXSYMLJDHGIE-UHFFFAOYSA-N

Compound name

N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide

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]+	504.24278	224.6
[M+Na]+	526.22472	230.6
[M-H]-	502.22822	232.6
[M+NH4]+	521.26932	230.3
[M+K]+	542.19866	224.3
[M+H-H2O]+	486.23276	213.6
[M+HCOO]-	548.23370	238.0
[M+CH3COO]-	562.24935	250.7
[M+Na-2H]-	524.21017	220.8
[M]+	503.23495	231.1
[M]-	503.23605	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.24278

224.6

[M+Na]+

526.22472

230.6

[M-H]-

502.22822

232.6

[M+NH4]+

521.26932

230.3

[M+K]+

542.19866

224.3

[M+H-H2O]+

486.23276

213.6

[M+HCOO]-

548.23370

238.0

[M+CH3COO]-

562.24935

250.7

[M+Na-2H]-

524.21017

220.8

[M]+

503.23495

231.1

[M]-

503.23605

231.1

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

Azd-4877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe