CID 509685

Schembl13480034

Structural Information

Molecular Formula
C38H51N5O5S2
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)N(C)CCN5CCCC5)O
InChI
InChI=1S/C38H51N5O5S2/c1-27(2)24-43(50(46,47)31-16-17-32-35(23-31)49-38(40-32)41(5)20-21-42-18-9-10-19-42)25-34(44)33(22-30-14-7-6-8-15-30)39-36(45)26-48-37-28(3)12-11-13-29(37)4/h6-8,11-17,23,27,33-34,44H,9-10,18-22,24-26H2,1-5H3,(H,39,45)/t33-,34+/m0/s1
InChIKey
CNHGPLHBBOHEPM-SZAHLOSFSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-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

721.3332 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.34048 264.8
[M+Na]+ 744.32242 261.8
[M-H]- 720.32592 274.8
[M+NH4]+ 739.36702 263.7
[M+K]+ 760.29636 259.6
[M+H-H2O]+ 704.33046 256.3
[M+HCOO]- 766.33140 269.6
[M+CH3COO]- 780.34705 286.2
[M+Na-2H]- 742.30787 260.8
[M]+ 721.33265 272.7
[M]- 721.33375 272.7
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