CID 482945

165315-15-1

Structural Information

Molecular Formula
C36H46N6O6S
SMILES
CCC1=NC(=CO1)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/C36H46N6O6S/c1-5-32-38-28(21-47-32)20-42(4)35(45)41-33(24(2)3)34(44)39-27(16-25-12-8-6-9-13-25)18-31(43)30(17-26-14-10-7-11-15-26)40-36(46)48-22-29-19-37-23-49-29/h6-15,19,21,23-24,27,30-31,33,43H,5,16-18,20,22H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)/t27-,30-,31-,33-/m0/s1
InChIKey
MWULJCADXCDICM-UDRKEFQJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethyl-1,3-oxazol-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

1
References

36
Patents

690.31995 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.32723 262.7
[M+Na]+ 713.30917 256.4
[M-H]- 689.31267 272.6
[M+NH4]+ 708.35377 258.6
[M+K]+ 729.28311 257.8
[M+H-H2O]+ 673.31721 251.8
[M+HCOO]- 735.31815 273.9
[M+CH3COO]- 749.33380 281.1
[M+Na-2H]- 711.29462 255.8
[M]+ 690.31940 269.2
[M]- 690.32050 269.2
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