CID 3005536

Ts-94

Structural Information

Molecular Formula
C43H48N4O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](C(C)C)NC(=O)C4=CC(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C43H48N4O6/c1-27(2)40(47-42(51)36-25-37(48)33-20-11-12-21-34(33)45-36)43(52)46-35(23-31-18-9-6-10-19-31)38(49)24-32(22-30-16-7-5-8-17-30)44-39(50)26-53-41-28(3)14-13-15-29(41)4/h5-21,25,27,32,35,38,40,49H,22-24,26H2,1-4H3,(H,44,50)(H,45,48)(H,46,52)(H,47,51)/t32-,35-,38-,40+/m0/s1
InChIKey
QXZZWGMHRPXNGN-JAJGBKMTSA-N
Compound name
N-[(2R)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

716.35736 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.36464 266.9
[M+Na]+ 739.34658 260.3
[M-H]- 715.35008 273.0
[M+NH4]+ 734.39118 259.1
[M+K]+ 755.32052 258.3
[M+H-H2O]+ 699.35462 253.3
[M+HCOO]- 761.35556 275.2
[M+CH3COO]- 775.37121 289.0
[M+Na-2H]- 737.33203 260.5
[M]+ 716.35681 265.6
[M]- 716.35791 265.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.