CID 168445332

1226777-95-2

Structural Information

Molecular Formula
C34H51N5O6S
SMILES
C[C@@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)[C@H](C)NC(=O)C1=CC(=CC(=C1)C(=O)N[C@H](C)C2=CC=CC=C2)N(C)S(=O)(=O)C
InChI
InChI=1S/C34H51N5O6S/c1-20(2)30(34(43)35-21(3)4)38-31(40)23(6)16-22(5)24(7)36-32(41)27-17-28(19-29(18-27)39(9)46(10,44)45)33(42)37-25(8)26-14-12-11-13-15-26/h11-15,17-25,30H,16H2,1-10H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t22-,23+,24-,25+,30-/m0/s1
InChIKey
PHNSJWHBWYTQFE-XLAIKUOZSA-N
Compound name
3-N-[(2S,3S,5R)-3,5-dimethyl-6-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

657.356 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.36328 245.5
[M+Na]+ 680.34522 280.5
[M+NH4]+ 675.38982 275.8
[M+K]+ 696.31916 273.5
[M-H]- 656.34872 277.3
[M+Na-2H]- 678.33067 245.5
[M]+ 657.35545 271.8
[M]- 657.35655 271.8
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.