CID 3010244

Chembl86833

Structural Information

Molecular Formula
C36H46N4O4S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCNC4=S)O
InChI
InChI=1S/C36H46N4O4S/c1-24(2)33(40-19-18-37-36(40)45)35(43)38-29(20-27-14-7-5-8-15-27)22-31(41)30(21-28-16-9-6-10-17-28)39-32(42)23-44-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,41H,18-23H2,1-4H3,(H,37,45)(H,38,43)(H,39,42)/t29-,30-,31-,33-/m0/s1
InChIKey
NWKVZEZWWQOQBP-QUUJSONZSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.324 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.33128 249.2
[M+Na]+ 653.31322 244.0
[M-H]- 629.31672 254.1
[M+NH4]+ 648.35782 246.4
[M+K]+ 669.28716 239.1
[M+H-H2O]+ 613.32126 238.5
[M+HCOO]- 675.32220 252.7
[M+CH3COO]- 689.33785 267.2
[M+Na-2H]- 651.29867 238.7
[M]+ 630.32345 247.7
[M]- 630.32455 247.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.