CID 11656746

(2s)-3,3-dimethyl-2-[[(1r,2r)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-n,n-bis(2-isobutyl)butanamide

Structural Information

Molecular Formula
C32H50N4OS
SMILES
CC1=CC=C(N1[C@@H]2CCCC[C@H]2NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C32H50N4OS/c1-22(2)20-35(21-23(3)4)30(37)29(32(6,7)8)34-31(38)33-26-16-12-13-17-28(26)36-24(5)18-19-27(36)25-14-10-9-11-15-25/h9-11,14-15,18-19,22-23,26,28-29H,12-13,16-17,20-21H2,1-8H3,(H2,33,34,38)/t26-,28-,29-/m1/s1
InChIKey
RIAIKFUBJYQDBD-CRXYYGHGSA-N
Compound name
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenylpyrrol-1-yl)cyclohexyl]carbamothioylamino]-N,N-bis(2-methylpropyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.37054 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.37782 236.8
[M+Na]+ 561.35976 233.5
[M-H]- 537.36326 243.9
[M+NH4]+ 556.40436 242.3
[M+K]+ 577.33370 229.9
[M+H-H2O]+ 521.36780 227.2
[M+HCOO]- 583.36874 244.2
[M+CH3COO]- 597.38439 262.0
[M+Na-2H]- 559.34521 226.8
[M]+ 538.36999 235.9
[M]- 538.37109 235.9
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.