CID 456602

959351-57-6

Structural Information

Molecular Formula
C31H41N5O5S
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)C
InChI
InChI=1S/C31H41N5O5S/c1-21(2)28(35-30(39)36(3)4)29(38)33-24(15-22-11-7-5-8-12-22)17-27(37)26(16-23-13-9-6-10-14-23)34-31(40)41-19-25-18-32-20-42-25/h5-14,18,20-21,24,26-28,37H,15-17,19H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)/t24-,26-,27-,28-/m0/s1
InChIKey
OJTBFHWZCSRSGP-VNNZRSTGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

595.28284 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.29012 243.1
[M+Na]+ 618.27206 236.7
[M-H]- 594.27556 249.0
[M+NH4]+ 613.31666 243.5
[M+K]+ 634.24600 236.5
[M+H-H2O]+ 578.28010 232.1
[M+HCOO]- 640.28104 254.0
[M+CH3COO]- 654.29669 266.1
[M+Na-2H]- 616.25751 236.3
[M]+ 595.28229 245.4
[M]- 595.28339 245.4
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