CID 57332980

479423-21-7

Structural Information

Molecular Formula
C21H34N4OS
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.24533 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.25261 195.3
[M+Na]+ 413.23455 199.5
[M+NH4]+ 408.27915 201.0
[M+K]+ 429.20849 193.7
[M-H]- 389.23805 199.2
[M+Na-2H]- 411.22000 199.1
[M]+ 390.24478 196.9
[M]- 390.24588 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.