CID 509596

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

Structural Information

Molecular Formula
C32H45N5O7S2
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)NCCN(C)C
InChI
InChI=1S/C32H45N5O7S2/c1-21(2)18-37(46(40,41)23-10-11-25-29(17-23)45-31(34-25)33-13-14-36(3)4)19-27(38)26(16-22-8-6-5-7-9-22)35-32(39)44-28-20-43-30-24(28)12-15-42-30/h5-11,17,21,24,26-28,30,38H,12-16,18-20H2,1-4H3,(H,33,34)(H,35,39)/t24-,26+,27-,28-,30+/m1/s1
InChIKey
BIPRNLSSLKASRT-HUIKBDJLSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylamino]-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

1
References

2
Patents

675.27606 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.28334 251.8
[M+Na]+ 698.26528 248.8
[M-H]- 674.26878 262.5
[M+NH4]+ 693.30988 254.1
[M+K]+ 714.23922 252.1
[M+H-H2O]+ 658.27332 247.9
[M+HCOO]- 720.27426 257.9
[M+CH3COO]- 734.28991 278.2
[M+Na-2H]- 696.25073 251.2
[M]+ 675.27551 261.4
[M]- 675.27661 261.4
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.