CID 16077017

[(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-(2-pyrrolidin-1-ylethylamino)thiazol-4-yl]phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C36H49N5O7S2
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)NCCN6CCCC6
InChI
InChI=1S/C36H49N5O7S2/c1-25(2)21-41(50(44,45)28-12-10-27(11-13-28)31-24-49-35(38-31)37-15-18-40-16-6-7-17-40)22-32(42)30(20-26-8-4-3-5-9-26)39-36(43)48-33-23-47-34-29(33)14-19-46-34/h3-5,8-13,24-25,29-30,32-34,42H,6-7,14-23H2,1-2H3,(H,37,38)(H,39,43)/t29-,30-,32+,33-,34+/m0/s1
InChIKey
JTDBBTTYINLKSG-WFIAJUQZSA-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-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

727.3073 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.31458 252.8
[M+Na]+ 750.29652 248.0
[M-H]- 726.30002 266.8
[M+NH4]+ 745.34112 252.3
[M+K]+ 766.27046 251.3
[M+H-H2O]+ 710.30456 250.6
[M+HCOO]- 772.30550 256.2
[M+CH3COO]- 786.32115 278.4
[M+Na-2H]- 748.28197 247.2
[M]+ 727.30675 257.8
[M]- 727.30785 257.8
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

patents stripe