CID 16077044

[(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-[4-(2-methyl-1h-imidazol-4-yl)phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C31H40N4O7S
SMILES
CC1=NC=C(N1)C2=CC=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C31H40N4O7S/c1-20(2)17-35(43(38,39)24-11-9-23(10-12-24)27-16-32-21(3)33-27)18-28(36)26(15-22-7-5-4-6-8-22)34-31(37)42-29-19-41-30-25(29)13-14-40-30/h4-12,16,20,25-26,28-30,36H,13-15,17-19H2,1-3H3,(H,32,33)(H,34,37)/t25-,26-,28+,29-,30+/m0/s1
InChIKey
CDZNQVUZPNLXLT-WWHWENCNSA-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-[[4-(2-methyl-1H-imidazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.2618 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.26908 238.4
[M+Na]+ 635.25102 236.3
[M-H]- 611.25452 249.3
[M+NH4]+ 630.29562 239.6
[M+K]+ 651.22496 238.0
[M+H-H2O]+ 595.25906 232.9
[M+HCOO]- 657.26000 244.9
[M+CH3COO]- 671.27565 259.4
[M+Na-2H]- 633.23647 232.4
[M]+ 612.26125 242.7
[M]- 612.26235 242.7
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.