CID 482949

165315-19-5

Structural Information

Molecular Formula
C38H49N7O5S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)N5CCCC5
InChI
InChI=1S/C38H49N7O5S2/c1-26(2)34(43-36(48)44(3)22-30-24-51-37(41-30)45-16-10-11-17-45)35(47)40-29(18-27-12-6-4-7-13-27)20-33(46)32(19-28-14-8-5-9-15-28)42-38(49)50-23-31-21-39-25-52-31/h4-9,12-15,21,24-26,29,32-34,46H,10-11,16-20,22-23H2,1-3H3,(H,40,47)(H,42,49)(H,43,48)/t29-,32-,33-,34-/m0/s1
InChIKey
AHYMKTPRTPIPCZ-UYDQTSAYSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

747.32367 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.33095 257.5
[M+Na]+ 770.31289 250.4
[M-H]- 746.31639 268.6
[M+NH4]+ 765.35749 253.9
[M+K]+ 786.28683 250.5
[M+H-H2O]+ 730.32093 249.6
[M+HCOO]- 792.32187 262.9
[M+CH3COO]- 806.33752 284.4
[M+Na-2H]- 768.29834 251.3
[M]+ 747.32312 261.6
[M]- 747.32422 261.6
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

patents stripe