CID 16074030

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[3-[[(2-methylthiazol-4-yl)methylamino]methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C34H43N5O8S2
SMILES
CC1=NC(=CS1)CNCC2=NOC3=C2C=C(C=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C
InChI
InChI=1S/C34H43N5O8S2/c1-21(2)17-39(49(42,43)25-9-10-31-27(14-25)29(38-47-31)16-35-15-24-20-48-22(3)36-24)18-30(40)28(13-23-7-5-4-6-8-23)37-34(41)46-32-19-45-33-26(32)11-12-44-33/h4-10,14,20-21,26,28,30,32-33,35,40H,11-13,15-19H2,1-3H3,(H,37,41)/t26-,28-,30+,32-,33+/m0/s1
InChIKey
RQBBACHRMKIHAQ-MHAFRWMWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.2553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.26258 253.3
[M+Na]+ 736.24452 252.4
[M-H]- 712.24802 267.5
[M+NH4]+ 731.28912 253.7
[M+K]+ 752.21846 257.0
[M+H-H2O]+ 696.25256 252.8
[M+HCOO]- 758.25350 258.9
[M+CH3COO]- 772.26915 277.7
[M+Na-2H]- 734.22997 264.6
[M]+ 713.25475 264.6
[M]- 713.25585 264.6
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.