CID 5276483

Schembl11988844

Structural Information

Molecular Formula
C26H33N3O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H33N3O6S2/c1-19(2)15-29(37(32,33)23-11-9-21(34-3)10-12-23)16-25(30)24(13-20-7-5-4-6-8-20)28-26(31)35-17-22-14-27-18-36-22/h4-12,14,18-19,24-25,30H,13,15-17H2,1-3H3,(H,28,31)/t24-,25+/m0/s1
InChIKey
DTTIZXCTWHEBRO-LOSJGSFVSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

547.1811 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.18838 227.8
[M+Na]+ 570.17032 227.4
[M-H]- 546.17382 234.2
[M+NH4]+ 565.21492 231.7
[M+K]+ 586.14426 224.4
[M+H-H2O]+ 530.17836 218.4
[M+HCOO]- 592.17930 235.6
[M+CH3COO]- 606.19495 247.3
[M+Na-2H]- 568.15577 225.7
[M]+ 547.18055 234.3
[M]- 547.18165 234.3
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.