CID 5276464

[(3s)-tetrahydrofuran-3-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C27H36N4O6S2
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
InChI
InChI=1S/C27H36N4O6S2/c1-18(2)15-31(39(34,35)21-9-10-22-25(14-21)38-26(28-3)29-22)16-24(32)23(13-19-7-5-4-6-8-19)30-27(33)37-20-11-12-36-17-20/h4-10,14,18,20,23-24,32H,11-13,15-17H2,1-3H3,(H,28,29)(H,30,33)/t20-,23-,24+/m0/s1
InChIKey
XBJSBANQSAYANQ-NKKJXINNSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

576.20764 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21492 231.9
[M+Na]+ 599.19686 231.5
[M-H]- 575.20036 240.2
[M+NH4]+ 594.24146 236.3
[M+K]+ 615.17080 230.7
[M+H-H2O]+ 559.20490 225.2
[M+HCOO]- 621.20584 239.3
[M+CH3COO]- 635.22149 255.2
[M+Na-2H]- 597.18231 231.3
[M]+ 576.20709 238.2
[M]- 576.20819 238.2
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

patents stripe