CID 15955323

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-3-methyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C37H49N5O7S
SMILES
CC1=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)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChI
InChI=1S/C37H49N5O7S/c1-23(2)33(41-36(45)42(4)20-28-22-50-24(3)38-28)34(44)39-27(17-25-11-7-5-8-12-25)19-31(43)30(18-26-13-9-6-10-14-26)40-37(46)49-32-21-48-35-29(32)15-16-47-35/h5-14,22-23,27,29-33,35,43H,15-21H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)/t27-,29-,30-,31-,32-,33-,35+/m0/s1
InChIKey
GXXSBDUCVOKHCU-JAZVDAAJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-methyl-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

0
References

0
Patents

707.33527 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.34255 263.9
[M+Na]+ 730.32449 255.3
[M-H]- 706.32799 275.4
[M+NH4]+ 725.36909 261.8
[M+K]+ 746.29843 259.8
[M+H-H2O]+ 690.33253 257.5
[M+HCOO]- 752.33347 270.5
[M+CH3COO]- 766.34912 284.8
[M+Na-2H]- 728.30994 286.9
[M]+ 707.33472 267.8
[M]- 707.33582 267.8
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.