CID 482944

165315-14-0

Structural Information

Molecular Formula
C38H50N6O5S2
SMILES
CC1=NC=C(S1)COC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O
InChI
InChI=1S/C38H50N6O5S2/c1-24(2)34(43-37(47)44(6)21-30-23-50-36(40-30)25(3)4)35(46)42-32(18-28-15-11-8-12-16-28)33(45)19-29(17-27-13-9-7-10-14-27)41-38(48)49-22-31-20-39-26(5)51-31/h7-16,20,23-25,29,32-34,45H,17-19,21-22H2,1-6H3,(H,41,48)(H,42,46)(H,43,47)/t29-,32-,33-,34-/m0/s1
InChIKey
IBTJZDRNPNNZIO-UYDQTSAYSA-N
Compound name
(2-methyl-1,3-thiazol-5-yl)methyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-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

1
References

43
Patents

734.3284 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.33568 268.2
[M+Na]+ 757.31762 261.8
[M-H]- 733.32112 276.6
[M+NH4]+ 752.36222 264.5
[M+K]+ 773.29156 260.9
[M+H-H2O]+ 717.32566 258.9
[M+HCOO]- 779.32660 273.2
[M+CH3COO]- 793.34225 287.9
[M+Na-2H]- 755.30307 260.6
[M]+ 734.32785 274.8
[M]- 734.32895 274.8
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

patents stripe