CID 15955318

[(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(thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C36H47N5O7S
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)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)N(C)CC5=CN=CS5
InChI
InChI=1S/C36H47N5O7S/c1-23(2)32(40-35(44)41(3)20-27-19-37-22-49-27)33(43)38-26(16-24-10-6-4-7-11-24)18-30(42)29(17-25-12-8-5-9-13-25)39-36(45)48-31-21-47-34-28(31)14-15-46-34/h4-13,19,22-23,26,28-32,34,42H,14-18,20-21H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t26-,28-,29-,30-,31-,32-,34+/m0/s1
InChIKey
SSOJUJZZQSOPTG-UMIVYQRDSA-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(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.31964 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.32692 258.4
[M+Na]+ 716.30886 249.5
[M-H]- 692.31236 269.8
[M+NH4]+ 711.35346 256.7
[M+K]+ 732.28280 254.1
[M+H-H2O]+ 676.31690 251.9
[M+HCOO]- 738.31784 265.4
[M+CH3COO]- 752.33349 280.7
[M+Na-2H]- 714.29431 250.0
[M]+ 693.31909 261.6
[M]- 693.32019 261.6
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.