CID 482964

165315-34-4

Structural Information

Molecular Formula
C39H52N6O5S2
SMILES
CC(C)CC1=NC(=CS1)CCN(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/c1-26(2)18-35-41-30(24-51-35)16-17-45(5)38(48)44-36(27(3)4)37(47)42-31(19-28-12-8-6-9-13-28)21-34(46)33(20-29-14-10-7-11-15-29)43-39(49)50-23-32-22-40-25-52-32/h6-15,22,24-27,31,33-34,36,46H,16-21,23H2,1-5H3,(H,42,47)(H,43,49)(H,44,48)/t31-,33-,34-,36-/m0/s1
InChIKey
SRYHFGUULZPYMU-OMPCMIHXSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]ethyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.34406 Da
Monoisotopic Mass

7.0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.