CID 509708

Schembl13480079

Structural Information

Molecular Formula
C39H53N5O5S2
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)CCCN5CCCC5)O
InChI
InChI=1S/C39H53N5O5S2/c1-28(2)25-44(51(47,48)32-17-18-33-36(24-32)50-39(41-33)42(5)19-12-22-43-20-9-10-21-43)26-35(45)34(23-31-15-7-6-8-16-31)40-37(46)27-49-38-29(3)13-11-14-30(38)4/h6-8,11,13-18,24,28,34-35,45H,9-10,12,19-23,25-27H2,1-5H3,(H,40,46)/t34-,35+/m0/s1
InChIKey
RMECLDXNWQORPS-OIDHKYIRSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(3-pyrrolidin-1-ylpropyl)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

735.3488 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.35608 268.3
[M+Na]+ 758.33802 264.8
[M-H]- 734.34152 278.0
[M+NH4]+ 753.38262 266.6
[M+K]+ 774.31196 262.5
[M+H-H2O]+ 718.34606 259.6
[M+HCOO]- 780.34700 272.8
[M+CH3COO]- 794.36265 288.7
[M+Na-2H]- 756.32347 264.0
[M]+ 735.34825 276.5
[M]- 735.34935 276.5
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