CID 16074004

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

Structural Information

Molecular Formula
C32H39N5O8S
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=C5CN6C=CN=C6
InChI
InChI=1S/C32H39N5O8S/c1-21(2)16-37(46(40,41)23-8-9-29-25(15-23)27(35-45-29)17-36-12-11-33-20-36)18-28(38)26(14-22-6-4-3-5-7-22)34-32(39)44-30-19-43-31-24(30)10-13-42-31/h3-9,11-12,15,20-21,24,26,28,30-31,38H,10,13-14,16-19H2,1-2H3,(H,34,39)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
JXVRKVVURBZMDV-OGDVMOLWSA-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-[[3-(imidazol-1-ylmethyl)-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.25195 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.25923 239.2
[M+Na]+ 676.24117 238.8
[M-H]- 652.24467 253.3
[M+NH4]+ 671.28577 239.9
[M+K]+ 692.21511 243.6
[M+H-H2O]+ 636.24921 236.5
[M+HCOO]- 698.25015 247.2
[M+CH3COO]- 712.26580 266.1
[M+Na-2H]- 674.22662 234.4
[M]+ 653.25140 249.1
[M]- 653.25250 249.1
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.