CID 16077066

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

Structural Information

Molecular Formula
C32H38N4O7S2
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=CC=C(C=C4)C5=CN6C=CSC6=N5
InChI
InChI=1S/C32H38N4O7S2/c1-21(2)17-36(45(39,40)24-10-8-23(9-11-24)27-18-35-13-15-44-31(35)33-27)19-28(37)26(16-22-6-4-3-5-7-22)34-32(38)43-29-20-42-30-25(29)12-14-41-30/h3-11,13,15,18,21,25-26,28-30,37H,12,14,16-17,19-20H2,1-2H3,(H,34,38)/t25-,26-,28+,29-,30+/m0/s1
InChIKey
INWAWZXOQWUTGK-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-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2182 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.22548 243.1
[M+Na]+ 677.20742 243.9
[M-H]- 653.21092 257.1
[M+NH4]+ 672.25202 247.3
[M+K]+ 693.18136 247.0
[M+H-H2O]+ 637.21546 242.1
[M+HCOO]- 699.21640 249.1
[M+CH3COO]- 713.23205 248.4
[M+Na-2H]- 675.19287 239.2
[M]+ 654.21765 252.7
[M]- 654.21875 252.7
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.