CID 509622

(3s)-tetrahydro-3-furanyl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(1-piperazinylacetyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C32H44N6O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN5CCNCC5
InChI
InChI=1S/C32H44N6O7S2/c1-22(2)18-38(19-28(39)27(16-23-6-4-3-5-7-23)35-32(41)45-24-10-15-44-21-24)47(42,43)25-8-9-26-29(17-25)46-31(34-26)36-30(40)20-37-13-11-33-12-14-37/h3-9,17,22,24,27-28,33,39H,10-16,18-21H2,1-2H3,(H,35,41)(H,34,36,40)/t24-,27-,28+/m0/s1
InChIKey
DLYVAJYEWPPEQE-SAAIGDAKSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-piperazin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.2713 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.27858 240.8
[M+Na]+ 711.26052 235.4
[M-H]- 687.26402 247.1
[M+NH4]+ 706.30512 236.6
[M+K]+ 727.23446 235.4
[M+H-H2O]+ 671.26856 234.2
[M+HCOO]- 733.26950 240.2
[M+CH3COO]- 747.28515 271.4
[M+Na-2H]- 709.24597 240.1
[M]+ 688.27075 242.0
[M]- 688.27185 242.0
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.