CID 509621

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

Structural Information

Molecular Formula
C30H41N5O7S2
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)CN(C)C
InChI
InChI=1S/C30H41N5O7S2/c1-20(2)16-35(44(39,40)23-10-11-24-27(15-23)43-29(31-24)33-28(37)18-34(3)4)17-26(36)25(14-21-8-6-5-7-9-21)32-30(38)42-22-12-13-41-19-22/h5-11,15,20,22,25-26,36H,12-14,16-19H2,1-4H3,(H,32,38)(H,31,33,37)/t22-,25-,26+/m0/s1
InChIKey
KPYXALSTVLCSNX-UCGXPXSYSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[2-[[2-(dimethylamino)acetyl]amino]-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

647.24475 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.25203 247.7
[M+Na]+ 670.23397 244.2
[M-H]- 646.23747 256.6
[M+NH4]+ 665.27857 249.0
[M+K]+ 686.20791 245.8
[M+H-H2O]+ 630.24201 240.5
[M+HCOO]- 692.24295 254.7
[M+CH3COO]- 706.25860 272.9
[M+Na-2H]- 668.21942 247.1
[M]+ 647.24420 255.4
[M]- 647.24530 255.4
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.