PubChemLite - 462632-54-8 (C31H50N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C=N[C@@H]2CCCC[C@H]2NC(=S)N[C@H](C(=O)N(C)C)C(C)(C)C)OC(=O)C(C)(C)C

InChI

InChI=1S/C31H50N4O4S/c1-29(2,3)21-17-20(39-27(38)31(7,8)9)16-19(24(21)36)18-32-22-14-12-13-15-23(22)33-28(40)34-25(30(4,5)6)26(37)35(10)11/h16-18,22-23,25,36H,12-15H2,1-11H3,(H2,33,34,40)/t22-,23-,25-/m1/s1

InChIKey

BOFCLIFENISFHX-VDKIKQQVSA-N

Compound name

[3-tert-butyl-5-[[(1R,2R)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioylamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] 2,2-dimethylpropanoate

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]+	575.36258	237.3
[M+Na]+	597.34452	234.0
[M-H]-	573.34802	242.1
[M+NH4]+	592.38912	241.0
[M+K]+	613.31846	233.4
[M+H-H2O]+	557.35256	229.2
[M+HCOO]-	619.35350	243.8
[M+CH3COO]-	633.36915	269.8
[M+Na-2H]-	595.32997	233.0
[M]+	574.35475	238.6
[M]-	574.35585	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.36258

237.3

[M+Na]+

597.34452

234.0

[M-H]-

573.34802

242.1

[M+NH4]+

592.38912

241.0

[M+K]+

613.31846

233.4

[M+H-H2O]+

557.35256

229.2

[M+HCOO]-

619.35350

243.8

[M+CH3COO]-

633.36915

269.8

[M+Na-2H]-

595.32997

233.0

[M]+

574.35475

238.6

[M]-

574.35585

238.6

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

462632-54-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe