CID 16074031

[(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-(methylsulfonylmethyl)-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C30H39N3O10S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)ON=C5CS(=O)(=O)C
InChI
InChI=1S/C30H39N3O10S2/c1-19(2)15-33(45(38,39)21-9-10-27-23(14-21)25(32-43-27)18-44(3,36)37)16-26(34)24(13-20-7-5-4-6-8-20)31-30(35)42-28-17-41-29-22(28)11-12-40-29/h4-10,14,19,22,24,26,28-29,34H,11-13,15-18H2,1-3H3,(H,31,35)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
UMMJVUUHRJWZGC-YJATXEDGSA-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-(methylsulfonylmethyl)-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

665.2077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.21498 247.7
[M+Na]+ 688.19692 247.0
[M-H]- 664.20042 258.7
[M+NH4]+ 683.24152 248.9
[M+K]+ 704.17086 252.0
[M+H-H2O]+ 648.20496 246.5
[M+HCOO]- 710.20590 251.1
[M+CH3COO]- 724.22155 266.8
[M+Na-2H]- 686.18237 249.4
[M]+ 665.20715 259.2
[M]- 665.20825 259.2
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.