CID 509704

Schembl13480061

Structural Information

Molecular Formula
C36H46N4O6S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCC5CCCO5)O
InChI
InChI=1S/C36H46N4O6S2/c1-24(2)21-40(48(43,44)29-15-16-30-33(19-29)47-36(39-30)37-20-28-14-9-17-45-28)22-32(41)31(18-27-12-6-5-7-13-27)38-34(42)23-46-35-25(3)10-8-11-26(35)4/h5-8,10-13,15-16,19,24,28,31-32,41H,9,14,17-18,20-23H2,1-4H3,(H,37,39)(H,38,42)/t28?,31-,32+/m0/s1
InChIKey
PSYHXGJMGBDGOC-VICIGFPDSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(oxolan-2-ylmethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

694.2859 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.29318 259.3
[M+Na]+ 717.27512 257.2
[M-H]- 693.27862 270.0
[M+NH4]+ 712.31972 258.7
[M+K]+ 733.24906 255.7
[M+H-H2O]+ 677.28316 251.7
[M+HCOO]- 739.28410 265.0
[M+CH3COO]- 753.29975 278.8
[M+Na-2H]- 715.26057 256.8
[M]+ 694.28535 266.7
[M]- 694.28645 266.7
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

patents stripe