PubChemLite - Bils 103 bs (C24H27N5O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)N(CC2=CC=NC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N

InChI

InChI=1S/C24H27N5O2S/c25-24-28-21(16-32-24)18-6-8-20(9-7-18)27-22(30)15-29(14-17-10-12-26-13-11-17)23(31)19-4-2-1-3-5-19/h6-13,16,19H,1-5,14-15H2,(H2,25,28)(H,27,30)

InChIKey

SZAHBNPMUYBYEQ-UHFFFAOYSA-N

Compound name

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

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]+	450.19582	203.5
[M+Na]+	472.17776	204.6
[M-H]-	448.18126	213.1
[M+NH4]+	467.22236	210.1
[M+K]+	488.15170	199.4
[M+H-H2O]+	432.18580	192.1
[M+HCOO]-	494.18674	217.9
[M+CH3COO]-	508.20239	209.9
[M+Na-2H]-	470.16321	201.5
[M]+	449.18799	200.1
[M]-	449.18909	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.19582

203.5

[M+Na]+

472.17776

204.6

[M-H]-

448.18126

213.1

[M+NH4]+

467.22236

210.1

[M+K]+

488.15170

199.4

[M+H-H2O]+

432.18580

192.1

[M+HCOO]-

494.18674

217.9

[M+CH3COO]-

508.20239

209.9

[M+Na-2H]-

470.16321

201.5

[M]+

449.18799

200.1

[M]-

449.18909

200.1

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

Bils 103 bs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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