CID 509706

Schembl13480072

Structural Information

Molecular Formula
C35H44N4O6S2
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)N5CCOCC5)O
InChI
InChI=1S/C35H44N4O6S2/c1-24(2)21-39(47(42,43)28-13-14-29-32(20-28)46-35(37-29)38-15-17-44-18-16-38)22-31(40)30(19-27-11-6-5-7-12-27)36-33(41)23-45-34-25(3)9-8-10-26(34)4/h5-14,20,24,30-31,40H,15-19,21-23H2,1-4H3,(H,36,41)/t30-,31+/m0/s1
InChIKey
MNGUWBBVPBAXFO-IOWSJCHKSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-morpholin-4-yl-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

680.2702 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.27748 252.6
[M+Na]+ 703.25942 251.0
[M-H]- 679.26292 261.2
[M+NH4]+ 698.30402 249.3
[M+K]+ 719.23336 248.6
[M+H-H2O]+ 663.26746 243.1
[M+HCOO]- 725.26840 254.3
[M+CH3COO]- 739.28405 274.4
[M+Na-2H]- 701.24487 251.0
[M]+ 680.26965 258.1
[M]- 680.27075 258.1
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