CID 509599

(3sr,3ars,6asr)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(1-pyrrolidinylacetyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C34H45N5O8S2
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)N=C(S5)NC(=O)CN6CCCC6
InChI
InChI=1S/C34H45N5O8S2/c1-22(2)18-39(49(43,44)24-10-11-26-30(17-24)48-33(35-26)37-31(41)20-38-13-6-7-14-38)19-28(40)27(16-23-8-4-3-5-9-23)36-34(42)47-29-21-46-32-25(29)12-15-45-32/h3-5,8-11,17,22,25,27-29,32,40H,6-7,12-16,18-21H2,1-2H3,(H,36,42)(H,35,37,41)/t25-,27+,28-,29-,32+/m1/s1
InChIKey
POHAENLFPGAEOQ-GSDXJCRYSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.27094 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.27822 250.0
[M+Na]+ 738.26016 246.1
[M-H]- 714.26366 262.3
[M+NH4]+ 733.30476 250.9
[M+K]+ 754.23410 250.6
[M+H-H2O]+ 698.26820 249.3
[M+HCOO]- 760.26914 252.9
[M+CH3COO]- 774.28479 276.5
[M+Na-2H]- 736.24561 260.9
[M]+ 715.27039 257.2
[M]- 715.27149 257.2
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.