PubChemLite - (s)-2-[[(1r,2r)-2-aminocyclohexyl]thioureido]-n-benzyl-n,3,3-trimethylbutanamide (C21H34N4OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N(C)CC1=CC=CC=C1)NC(=S)N[C@@H]2CCCC[C@H]2N

InChI

InChI=1S/C21H34N4OS/c1-21(2,3)18(19(26)25(4)14-15-10-6-5-7-11-15)24-20(27)23-17-13-9-8-12-16(17)22/h5-7,10-11,16-18H,8-9,12-14,22H2,1-4H3,(H2,23,24,27)/t16-,17-,18-/m1/s1

InChIKey

CNEVMNSDRMDKFO-KZNAEPCWSA-N

Compound name

(2S)-2-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]-N-benzyl-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]+	391.25261	195.5
[M+Na]+	413.23455	193.8
[M-H]-	389.23805	200.3
[M+NH4]+	408.27915	205.8
[M+K]+	429.20849	190.8
[M+H-H2O]+	373.24259	186.6
[M+HCOO]-	435.24353	207.7
[M+CH3COO]-	449.25918	232.5
[M+Na-2H]-	411.22000	192.4
[M]+	390.24478	190.2
[M]-	390.24588	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.25261

195.5

[M+Na]+

413.23455

193.8

[M-H]-

389.23805

200.3

[M+NH4]+

408.27915

205.8

[M+K]+

429.20849

190.8

[M+H-H2O]+

373.24259

186.6

[M+HCOO]-

435.24353

207.7

[M+CH3COO]-

449.25918

232.5

[M+Na-2H]-

411.22000

192.4

[M]+

390.24478

190.2

[M]-

390.24588

190.2

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

(s)-2-[[(1r,2r)-2-aminocyclohexyl]thioureido]-n-benzyl-n,3,3-trimethylbutanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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