CID 454055

A76264

Structural Information

Molecular Formula
C40H50N4O6
SMILES
CC(C)C(C(=O)OCC1=CN=CC=C1)N[C@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@@H](CC3=CC=CC=C3)NC(C(C)C)C(=O)OCC4=CN=CC=C4)O)O
InChI
InChI=1S/C40H50N4O6/c1-27(2)35(39(47)49-25-31-17-11-19-41-23-31)43-33(21-29-13-7-5-8-14-29)37(45)38(46)34(22-30-15-9-6-10-16-30)44-36(28(3)4)40(48)50-26-32-18-12-20-42-24-32/h5-20,23-24,27-28,33-38,43-46H,21-22,25-26H2,1-4H3/t33-,34-,35?,36?,37-,38-/m1/s1
InChIKey
PEAMCOVLRBJEQV-LLXDDFSVSA-N
Compound name
pyridin-3-ylmethyl 2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[3-methyl-1-oxo-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.37305 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.38033 256.5
[M+Na]+ 705.36227 246.9
[M-H]- 681.36577 260.0
[M+NH4]+ 700.40687 247.5
[M+K]+ 721.33621 246.3
[M+H-H2O]+ 665.37031 242.9
[M+HCOO]- 727.37125 262.4
[M+CH3COO]- 741.38690 277.3
[M+Na-2H]- 703.34772 249.0
[M]+ 682.37250 255.6
[M]- 682.37360 255.6
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.