CID 513662

Tetrahydrofuran-3-yl {(1s,2r)-3-[(1,3-benzothiazol-6-ylsulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C26H33N3O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C26H33N3O6S2/c1-18(2)14-29(37(32,33)21-8-9-22-25(13-21)36-17-27-22)15-24(30)23(12-19-6-4-3-5-7-19)28-26(31)35-20-10-11-34-16-20/h3-9,13,17-18,20,23-24,30H,10-12,14-16H2,1-2H3,(H,28,31)/t20?,23-,24+/m0/s1
InChIKey
VAKLDLCRQMBZHZ-VXSFFCHMSA-N
Compound name
oxolan-3-yl N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.1811 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.18838 226.6
[M+Na]+ 570.17032 227.1
[M-H]- 546.17382 235.1
[M+NH4]+ 565.21492 232.4
[M+K]+ 586.14426 226.3
[M+H-H2O]+ 530.17836 220.3
[M+HCOO]- 592.17930 233.6
[M+CH3COO]- 606.19495 245.9
[M+Na-2H]- 568.15577 225.4
[M]+ 547.18055 233.0
[M]- 547.18165 233.0
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.