PubChemLite - Chembl517882 (C25H26N4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)C1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N4O4S/c1-34(31)20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3,(H2,26,27,28)

InChIKey

CKEXNXPRWZTGTD-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

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]+	479.17476	213.5
[M+Na]+	501.15670	218.9
[M-H]-	477.16020	223.5
[M+NH4]+	496.20130	216.4
[M+K]+	517.13064	215.0
[M+H-H2O]+	461.16474	202.9
[M+HCOO]-	523.16568	220.8
[M+CH3COO]-	537.18133	220.0
[M+Na-2H]-	499.14215	209.9
[M]+	478.16693	213.4
[M]-	478.16803	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17476

213.5

[M+Na]+

501.15670

218.9

[M-H]-

477.16020

223.5

[M+NH4]+

496.20130

216.4

[M+K]+

517.13064

215.0

[M+H-H2O]+

461.16474

202.9

[M+HCOO]-

523.16568

220.8

[M+CH3COO]-

537.18133

220.0

[M+Na-2H]-

499.14215

209.9

[M]+

478.16693

213.4

[M]-

478.16803

213.4

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

Chembl517882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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