CID 509659

N-[(1s,2r)-3-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C34H42N4O6S2
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)C(=O)C)O
InChI
InChI=1S/C34H42N4O6S2/c1-22(2)19-38(46(42,43)27-15-16-28-31(18-27)45-34(36-28)37(6)25(5)39)20-30(40)29(17-26-13-8-7-9-14-26)35-32(41)21-44-33-23(3)11-10-12-24(33)4/h7-16,18,22,29-30,40H,17,19-21H2,1-6H3,(H,35,41)/t29-,30+/m0/s1
InChIKey
RXUVPMGURMKJIQ-XZWHSSHBSA-N
Compound name
N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.2546 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.26188 256.1
[M+Na]+ 689.24382 254.7
[M-H]- 665.24732 264.2
[M+NH4]+ 684.28842 256.4
[M+K]+ 705.21776 253.0
[M+H-H2O]+ 649.25186 246.7
[M+HCOO]- 711.25280 262.5
[M+CH3COO]- 725.26845 278.6
[M+Na-2H]- 687.22927 253.9
[M]+ 666.25405 265.9
[M]- 666.25515 265.9
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

No patent data available for this compound.