CID 509617

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

Structural Information

Molecular Formula
C33H38N6O8S2
SMILES
CC(=O)NC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CCNC3=CC=CC=N3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O
InChI
InChI=1S/C33H38N6O8S2/c1-21(40)36-32-37-25-11-10-23(18-29(25)48-32)49(43,44)39(15-14-35-30-9-5-6-13-34-30)19-27(41)26(17-22-7-3-2-4-8-22)38-33(42)47-28-20-46-31-24(28)12-16-45-31/h2-11,13,18,24,26-28,31,41H,12,14-17,19-20H2,1H3,(H,34,35)(H,38,42)(H,36,37,40)/t24-,26-,27+,28-,31+/m0/s1
InChIKey
BKAMWMMZEJPVIZ-WUPSDHEXSA-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-(pyridin-2-ylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.21924 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.22652 243.6
[M+Na]+ 733.20846 241.3
[M-H]- 709.21196 255.7
[M+NH4]+ 728.25306 242.2
[M+K]+ 749.18240 244.1
[M+H-H2O]+ 693.21650 239.7
[M+HCOO]- 755.21744 250.1
[M+CH3COO]- 769.23309 278.2
[M+Na-2H]- 731.19391 268.6
[M]+ 710.21869 293.6
[M]- 710.21979 293.6
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.