CID 513656

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

Structural Information

Molecular Formula
C26H34N4O6S2
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=C(S4)N
InChI
InChI=1S/C26H34N4O6S2/c1-17(2)14-30(38(33,34)20-8-9-21-24(13-20)37-25(27)28-21)15-23(31)22(12-18-6-4-3-5-7-18)29-26(32)36-19-10-11-35-16-19/h3-9,13,17,19,22-23,31H,10-12,14-16H2,1-2H3,(H2,27,28)(H,29,32)/t19?,22-,23+/m0/s1
InChIKey
ULZZRXKZCWEBLY-NWZLQDFTSA-N
Compound name
oxolan-3-yl N-[(2S,3R)-4-[(2-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

1
References

10
Patents

562.19196 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.19924 227.8
[M+Na]+ 585.18118 227.9
[M-H]- 561.18468 235.9
[M+NH4]+ 580.22578 232.6
[M+K]+ 601.15512 227.0
[M+H-H2O]+ 545.18922 221.4
[M+HCOO]- 607.19016 235.0
[M+CH3COO]- 621.20581 252.1
[M+Na-2H]- 583.16663 226.8
[M]+ 562.19141 233.0
[M]- 562.19251 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

literature stripe

Patent stripe

patents stripe