CID 453561

A-77272

Structural Information

Molecular Formula
C41H54N6O3
SMILES
CC(C)[C@@H](C(=O)N(C)CC1=CC=CC=N1)N[C@@H](CC2=CC=CC=C2)C([C@H](CC3=CC=CC=C3)N[C@@H](C(C)C)C(=O)N(C)CC4=CC=CC=N4)O
InChI
InChI=1S/C41H54N6O3/c1-29(2)37(40(49)46(5)27-33-21-13-15-23-42-33)44-35(25-31-17-9-7-10-18-31)39(48)36(26-32-19-11-8-12-20-32)45-38(30(3)4)41(50)47(6)28-34-22-14-16-24-43-34/h7-24,29-30,35-39,44-45,48H,25-28H2,1-6H3/t35-,36-,37-,38-/m0/s1
InChIKey
JHZGWDSBNPLHEX-ZQWQDMLBSA-N
Compound name
(2S)-2-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-1-[methyl(pyridin-2-ylmethyl)amino]-1-oxobutan-2-yl]amino]-1,5-diphenylpentan-2-yl]amino]-N,3-dimethyl-N-(pyridin-2-ylmethyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.4257 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.43298 260.5
[M+Na]+ 701.41492 250.8
[M-H]- 677.41842 267.6
[M+NH4]+ 696.45952 253.4
[M+K]+ 717.38886 250.4
[M+H-H2O]+ 661.42296 246.2
[M+HCOO]- 723.42390 271.1
[M+CH3COO]- 737.43955 290.4
[M+Na-2H]- 699.40037 253.7
[M]+ 678.42515 259.7
[M]- 678.42625 259.7
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.