CID 509593

(3rs,3asr,6ars)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-3-[{[2-(acetylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C30H38N4O8S2
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)C
InChI
InChI=1S/C30H38N4O8S2/c1-18(2)15-34(44(38,39)21-9-10-23-27(14-21)43-29(32-23)31-19(3)35)16-25(36)24(13-20-7-5-4-6-8-20)33-30(37)42-26-17-41-28-22(26)11-12-40-28/h4-10,14,18,22,24-26,28,36H,11-13,15-17H2,1-3H3,(H,33,37)(H,31,32,35)/t22-,24-,25+,26-,28+/m0/s1
InChIKey
VVMTZDHYOSOINN-FKAUUQQGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(2-acetamido-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

646.21313 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.22041 244.5
[M+Na]+ 669.20235 242.9
[M-H]- 645.20585 254.7
[M+NH4]+ 664.24695 247.6
[M+K]+ 685.17629 246.0
[M+H-H2O]+ 629.21039 241.8
[M+HCOO]- 691.21133 249.3
[M+CH3COO]- 705.22698 267.3
[M+Na-2H]- 667.18780 243.6
[M]+ 646.21258 253.2
[M]- 646.21368 253.2
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.