CID 509607

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-3-[[(2-{acetyl[2-(1-pyrrolidinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C36H49N5O8S2
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)N(CCN6CCCC6)C(=O)C
InChI
InChI=1S/C36H49N5O8S2/c1-24(2)21-40(22-31(43)30(19-26-9-5-4-6-10-26)38-36(44)49-32-23-48-34-28(32)13-18-47-34)51(45,46)27-11-12-29-33(20-27)50-35(37-29)41(25(3)42)17-16-39-14-7-8-15-39/h4-6,9-12,20,24,28,30-32,34,43H,7-8,13-19,21-23H2,1-3H3,(H,38,44)/t28-,30-,31+,32-,34+/m0/s1
InChIKey
KVOHEVGLIVJMIR-RAJOBRQESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.30225 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.30953 259.2
[M+Na]+ 766.29147 254.3
[M-H]- 742.29497 272.3
[M+NH4]+ 761.33607 259.5
[M+K]+ 782.26541 259.9
[M+H-H2O]+ 726.29951 258.3
[M+HCOO]- 788.30045 261.8
[M+CH3COO]- 802.31610 283.9
[M+Na-2H]- 764.27692 265.1
[M]+ 743.30170 267.9
[M]- 743.30280 267.9
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.