PubChemLite - Acetamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-2-[(4,6-dimethyl-2-pyrimidinyl)thio]-n-[(2-methylphenyl)methyl]- (C27H28N6O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CN(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)CSC4=NC(=CC(=N4)C)C

InChI

InChI=1S/C27H28N6O2S2/c1-17-6-4-5-7-21(17)13-33(25(35)16-37-27-29-18(2)12-19(3)30-27)14-24(34)31-22-10-8-20(9-11-22)23-15-36-26(28)32-23/h4-12,15H,13-14,16H2,1-3H3,(H2,28,32)(H,31,34)

InChIKey

PQBUXVCWQYTWDX-UHFFFAOYSA-N

Compound name

N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]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]+	533.17878	223.8
[M+Na]+	555.16072	229.3
[M-H]-	531.16422	233.3
[M+NH4]+	550.20532	227.2
[M+K]+	571.13466	221.2
[M+H-H2O]+	515.16876	213.1
[M+HCOO]-	577.16970	234.7
[M+CH3COO]-	591.18535	229.8
[M+Na-2H]-	553.14617	221.0
[M]+	532.17095	227.9
[M]-	532.17205	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17878

223.8

[M+Na]+

555.16072

229.3

[M-H]-

531.16422

233.3

[M+NH4]+

550.20532

227.2

[M+K]+

571.13466

221.2

[M+H-H2O]+

515.16876

213.1

[M+HCOO]-

577.16970

234.7

[M+CH3COO]-

591.18535

229.8

[M+Na-2H]-

553.14617

221.0

[M]+

532.17095

227.9

[M]-

532.17205

227.9

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-[(2-methylphenyl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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