CID 509669

(3s)-tetrahydro-3-furanyl (1s,2r)-1-benzyl-3-[({2-[[2-(dimethylamino)ethyl](methyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C31H45N5O6S2
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)N(C)CCN(C)C
InChI
InChI=1S/C31H45N5O6S2/c1-22(2)19-36(44(39,40)25-11-12-26-29(18-25)43-30(32-26)35(5)15-14-34(3)4)20-28(37)27(17-23-9-7-6-8-10-23)33-31(38)42-24-13-16-41-21-24/h6-12,18,22,24,27-28,37H,13-17,19-21H2,1-5H3,(H,33,38)/t24-,27-,28+/m0/s1
InChIKey
LMHQQIOIVGFGRD-SAAIGDAKSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethyl-methylamino]-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

647.2811 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.28838 251.2
[M+Na]+ 670.27032 247.9
[M-H]- 646.27382 261.3
[M+NH4]+ 665.31492 253.4
[M+K]+ 686.24426 249.6
[M+H-H2O]+ 630.27836 243.5
[M+HCOO]- 692.27930 258.9
[M+CH3COO]- 706.29495 276.4
[M+Na-2H]- 668.25577 249.6
[M]+ 647.28055 260.3
[M]- 647.28165 260.3
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.