PubChemLite - Acetamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-2-[(4,6-dimethyl-2-pyrimidinyl)thio]-n-(phenylmethyl)- (C26H26N6O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)SCC(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N)C

InChI

InChI=1S/C26H26N6O2S2/c1-17-12-18(2)29-26(28-17)36-16-24(34)32(13-19-6-4-3-5-7-19)14-23(33)30-21-10-8-20(9-11-21)22-15-35-25(27)31-22/h3-12,15H,13-14,16H2,1-2H3,(H2,27,31)(H,30,33)

InChIKey

NMPZMVBTYAKFTB-UHFFFAOYSA-N

Compound name

N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]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]+	519.16318	218.7
[M+Na]+	541.14512	224.0
[M-H]-	517.14862	228.1
[M+NH4]+	536.18972	222.5
[M+K]+	557.11906	216.1
[M+H-H2O]+	501.15316	208.0
[M+HCOO]-	563.15410	230.1
[M+CH3COO]-	577.16975	224.9
[M+Na-2H]-	539.13057	217.1
[M]+	518.15535	222.2
[M]-	518.15645	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.16318

218.7

[M+Na]+

541.14512

224.0

[M-H]-

517.14862

228.1

[M+NH4]+

536.18972

222.5

[M+K]+

557.11906

216.1

[M+H-H2O]+

501.15316

208.0

[M+HCOO]-

563.15410

230.1

[M+CH3COO]-

577.16975

224.9

[M+Na-2H]-

539.13057

217.1

[M]+

518.15535

222.2

[M]-

518.15645

222.2

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

Acetamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-2-[(4,6-dimethyl-2-pyrimidinyl)thio]-n-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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