CID 509606

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

Structural Information

Molecular Formula
C35H49N5O8S2
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(CCCN(C)C)C(=O)C
InChI
InChI=1S/C35H49N5O8S2/c1-23(2)20-39(50(44,45)26-12-13-28-32(19-26)49-34(36-28)40(24(3)41)16-9-15-38(4)5)21-30(42)29(18-25-10-7-6-8-11-25)37-35(43)48-31-22-47-33-27(31)14-17-46-33/h6-8,10-13,19,23,27,29-31,33,42H,9,14-18,20-22H2,1-5H3,(H,37,43)/t27-,29-,30+,31-,33+/m0/s1
InChIKey
VMLMKOGEVPWZLP-OMBKUMFSSA-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-[3-(dimethylamino)propyl]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

731.30225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.30953 267.0
[M+Na]+ 754.29147 261.9
[M-H]- 730.29497 278.4
[M+NH4]+ 749.33607 267.2
[M+K]+ 770.26541 267.4
[M+H-H2O]+ 714.29951 263.3
[M+HCOO]- 776.30045 271.7
[M+CH3COO]- 790.31610 290.1
[M+Na-2H]- 752.27692 278.6
[M]+ 731.30170 278.5
[M]- 731.30280 278.5
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.