CID 471509

Chembl331718

Structural Information

Molecular Formula
C40H58N6O7S
SMILES
CCC1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O
InChI
InChI=1S/C40H58N6O7S/c1-9-35-41-29(25-54-35)24-53-39(50)43-36(26(2)3)38(49)42-30(19-27-13-11-10-12-14-27)32(47)23-46-18-17-45(22-31(46)37(48)44-40(4,5)6)21-28-15-16-33(51-7)34(20-28)52-8/h10-16,20,25-26,30-32,36,47H,9,17-19,21-24H2,1-8H3,(H,42,49)(H,43,50)(H,44,48)/t30-,31-,32+,36-/m0/s1
InChIKey
YOVXONQNZWCZCK-GSFCIGPDSA-N
Compound name
(2-ethyl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.40875 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.41603 273.3
[M+Na]+ 789.39797 265.4
[M-H]- 765.40147 278.1
[M+NH4]+ 784.44257 264.3
[M+K]+ 805.37191 265.2
[M+H-H2O]+ 749.40601 262.5
[M+HCOO]- 811.40695 274.5
[M+CH3COO]- 825.42260 295.5
[M+Na-2H]- 787.38342 265.0
[M]+ 766.40820 277.3
[M]- 766.40930 277.3
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.