CID 482961

165315-31-1

Structural Information

Molecular Formula
C39H50N6O5S2
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)C5CCCC5
InChI
InChI=1S/C39H50N6O5S2/c1-26(2)35(44-38(48)45(3)22-31-24-51-37(42-31)29-16-10-11-17-29)36(47)41-30(18-27-12-6-4-7-13-27)20-34(46)33(19-28-14-8-5-9-15-28)43-39(49)50-23-32-21-40-25-52-32/h4-9,12-15,21,24-26,29-30,33-35,46H,10-11,16-20,22-23H2,1-3H3,(H,41,47)(H,43,49)(H,44,48)/t30-,33-,34-,35-/m0/s1
InChIKey
KWLKDVDZWAUETH-RONNFESSSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-cyclopentyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

746.3284 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.33568 262.7
[M+Na]+ 769.31762 255.1
[M-H]- 745.32112 274.3
[M+NH4]+ 764.36222 260.2
[M+K]+ 785.29156 255.1
[M+H-H2O]+ 729.32566 254.8
[M+HCOO]- 791.32660 268.7
[M+CH3COO]- 805.34225 284.8
[M+Na-2H]- 767.30307 255.4
[M]+ 746.32785 266.6
[M]- 746.32895 266.6
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