CID 482947

165315-17-3

Structural Information

Molecular Formula
C39H52N6O5S2
SMILES
CCC(CC)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C39H52N6O5S2/c1-6-29(7-2)37-42-31(24-51-37)22-45(5)38(48)44-35(26(3)4)36(47)41-30(18-27-14-10-8-11-15-27)20-34(46)33(19-28-16-12-9-13-17-28)43-39(49)50-23-32-21-40-25-52-32/h8-17,21,24-26,29-30,33-35,46H,6-7,18-20,22-23H2,1-5H3,(H,41,47)(H,43,49)(H,44,48)/t30-,33-,34-,35-/m0/s1
InChIKey
GDPWDNJJVZDXAY-RONNFESSSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-pentan-3-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

44
Patents

748.34406 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.35134 270.5
[M+Na]+ 771.33328 262.9
[M-H]- 747.33678 278.4
[M+NH4]+ 766.37788 266.0
[M+K]+ 787.30722 261.9
[M+H-H2O]+ 731.34132 260.8
[M+HCOO]- 793.34226 275.3
[M+CH3COO]- 807.35791 288.9
[M+Na-2H]- 769.31873 263.3
[M]+ 748.34351 277.0
[M]- 748.34461 277.0
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