CID 9852453

[(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-(methylamino)thiazol-4-yl]phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C31H40N4O7S2
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=CSC(=N5)NC
InChI
InChI=1S/C31H40N4O7S2/c1-20(2)16-35(44(38,39)23-11-9-22(10-12-23)26-19-43-30(32-3)33-26)17-27(36)25(15-21-7-5-4-6-8-21)34-31(37)42-28-18-41-29-24(28)13-14-40-29/h4-12,19-20,24-25,27-29,36H,13-18H2,1-3H3,(H,32,33)(H,34,37)/t24-,25-,27+,28-,29+/m0/s1
InChIKey
DQLRHSPTTAAQSR-DCJUPOQYSA-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-(methylamino)-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

644.2338 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.24108 244.7
[M+Na]+ 667.22302 242.7
[M-H]- 643.22652 256.9
[M+NH4]+ 662.26762 246.9
[M+K]+ 683.19696 244.5
[M+H-H2O]+ 627.23106 240.7
[M+HCOO]- 689.23200 250.4
[M+CH3COO]- 703.24765 266.7
[M+Na-2H]- 665.20847 241.8
[M]+ 644.23325 251.0
[M]- 644.23435 251.0
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.