PubChemLite - 479423-24-0 (C36H54N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=N[C@@H]2CCCC[C@H]2NC(=S)N[C@H](C(=O)N(C)CC3=CC=CC=C3)C(C)(C)C

InChI

InChI=1S/C36H54N4O2S/c1-34(2,3)26-20-25(30(41)27(21-26)35(4,5)6)22-37-28-18-14-15-19-29(28)38-33(43)39-31(36(7,8)9)32(42)40(10)23-24-16-12-11-13-17-24/h11-13,16-17,20-22,28-29,31,41H,14-15,18-19,23H2,1-10H3,(H2,38,39,43)/t28-,29-,31-/m1/s1

InChIKey

IJFFARBIZKKZOA-QPWMFTQFSA-N

Compound name

(2S)-N-benzyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]carbamothioylamino]-N,3,3-trimethylbutanamide

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]+	607.40398	247.5
[M+Na]+	629.38592	243.7
[M-H]-	605.38942	254.8
[M+NH4]+	624.43052	249.6
[M+K]+	645.35986	240.4
[M+H-H2O]+	589.39396	237.6
[M+HCOO]-	651.39490	254.1
[M+CH3COO]-	665.41055	276.2
[M+Na-2H]-	627.37137	243.6
[M]+	606.39615	246.5
[M]-	606.39725	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.40398

247.5

[M+Na]+

629.38592

243.7

[M-H]-

605.38942

254.8

[M+NH4]+

624.43052

249.6

[M+K]+

645.35986

240.4

[M+H-H2O]+

589.39396

237.6

[M+HCOO]-

651.39490

254.1

[M+CH3COO]-

665.41055

276.2

[M+Na-2H]-

627.37137

243.6

[M]+

606.39615

246.5

[M]-

606.39725

246.5

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

479423-24-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe