CID 16074034

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

Structural Information

Molecular Formula
C31H38F3N3O9S
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=C5COCC(F)(F)F
InChI
InChI=1S/C31H38F3N3O9S/c1-19(2)14-37(47(40,41)21-8-9-27-23(13-21)25(36-46-27)16-42-18-31(32,33)34)15-26(38)24(12-20-6-4-3-5-7-20)35-30(39)45-28-17-44-29-22(28)10-11-43-29/h3-9,13,19,22,24,26,28-29,38H,10-12,14-18H2,1-2H3,(H,35,39)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
JRTDIGBEAPLZSS-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-(2,2,2-trifluoroethoxymethyl)-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

685.2281 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.23538 249.7
[M+Na]+ 708.21732 248.8
[M-H]- 684.22082 257.5
[M+NH4]+ 703.26192 249.7
[M+K]+ 724.19126 253.1
[M+H-H2O]+ 668.22536 244.3
[M+HCOO]- 730.22630 253.5
[M+CH3COO]- 744.24195 271.8
[M+Na-2H]- 706.20277 247.7
[M]+ 685.22755 257.7
[M]- 685.22865 257.7
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.