CID 509707

Schembl13480077

Structural Information

Molecular Formula
C38H51N5O6S2
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)CCN5CCOCC5)O
InChI
InChI=1S/C38H51N5O6S2/c1-27(2)24-43(51(46,47)31-14-15-32-35(23-31)50-38(40-32)41(5)16-17-42-18-20-48-21-19-42)25-34(44)33(22-30-12-7-6-8-13-30)39-36(45)26-49-37-28(3)10-9-11-29(37)4/h6-15,23,27,33-34,44H,16-22,24-26H2,1-5H3,(H,39,45)/t33-,34+/m0/s1
InChIKey
IHMFVOMXHJTAMA-SZAHLOSFSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

737.32806 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.33534 264.8
[M+Na]+ 760.31728 260.6
[M-H]- 736.32078 273.7
[M+NH4]+ 755.36188 259.3
[M+K]+ 776.29122 259.6
[M+H-H2O]+ 720.32532 254.6
[M+HCOO]- 782.32626 266.7
[M+CH3COO]- 796.34191 289.8
[M+Na-2H]- 758.30273 263.3
[M]+ 737.32751 271.5
[M]- 737.32861 271.5
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