CID 509619

N-[(1s,2r)-3-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-pyridylmethyl)amino]-1-benzyl-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C36H39N5O6S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC3=CC=CC=N3)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)N(C)C(=O)C)O
InChI
InChI=1S/C36H39N5O6S2/c1-24-11-10-12-25(2)35(24)47-23-34(44)38-31(19-27-13-6-5-7-14-27)32(43)22-41(21-28-15-8-9-18-37-28)49(45,46)29-16-17-30-33(20-29)48-36(39-30)40(4)26(3)42/h5-18,20,31-32,43H,19,21-23H2,1-4H3,(H,38,44)/t31-,32+/m0/s1
InChIKey
WTQOABDCILXUJS-AJQTZOPKSA-N
Compound name
N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2342 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.24148 258.2
[M+Na]+ 724.22342 257.6
[M-H]- 700.22692 268.3
[M+NH4]+ 719.26802 255.4
[M+K]+ 740.19736 254.8
[M+H-H2O]+ 684.23146 247.7
[M+HCOO]- 746.23240 265.3
[M+CH3COO]- 760.24805 281.5
[M+Na-2H]- 722.20887 259.3
[M]+ 701.23365 266.8
[M]- 701.23475 266.8
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.