PubChemLite - Carbamic acid, (cyclohexylmethyl)[2-[[4-[2-(dimethylamino)-4-thiazolyl]phenyl]amino]-2-oxoethyl]-, 1,1-dimethylethyl ester (C25H36N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N(CC1CCCCC1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N(C)C

InChI

InChI=1S/C25H36N4O3S/c1-25(2,3)32-24(31)29(15-18-9-7-6-8-10-18)16-22(30)26-20-13-11-19(12-14-20)21-17-33-23(27-21)28(4)5/h11-14,17-18H,6-10,15-16H2,1-5H3,(H,26,30)

InChIKey

WDILTGWPPKBREX-UHFFFAOYSA-N

Compound name

tert-butyl N-(cyclohexylmethyl)-N-[2-[4-[2-(dimethylamino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate

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]+	473.25810	215.9
[M+Na]+	495.24004	215.4
[M-H]-	471.24354	225.2
[M+NH4]+	490.28464	224.5
[M+K]+	511.21398	213.9
[M+H-H2O]+	455.24808	205.9
[M+HCOO]-	517.24902	229.5
[M+CH3COO]-	531.26467	245.4
[M+Na-2H]-	493.22549	212.3
[M]+	472.25027	217.8
[M]-	472.25137	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25810

215.9

[M+Na]+

495.24004

215.4

[M-H]-

471.24354

225.2

[M+NH4]+

490.28464

224.5

[M+K]+

511.21398

213.9

[M+H-H2O]+

455.24808

205.9

[M+HCOO]-

517.24902

229.5

[M+CH3COO]-

531.26467

245.4

[M+Na-2H]-

493.22549

212.3

[M]+

472.25027

217.8

[M]-

472.25137

217.8

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

Carbamic acid, (cyclohexylmethyl)[2-[[4-[2-(dimethylamino)-4-thiazolyl]phenyl]amino]-2-oxoethyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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