CID 476059

162739-27-7

Structural Information

Molecular Formula
C40H50N6O5
SMILES
CCC1=NC(=CC=C1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NN(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C40H50N6O5/c1-5-33-22-15-23-34(41-33)26-45(4)39(49)43-37(29(2)3)38(48)44-46(25-31-18-11-7-12-19-31)27-36(47)35(24-30-16-9-6-10-17-30)42-40(50)51-28-32-20-13-8-14-21-32/h6-23,29,35-37,47H,5,24-28H2,1-4H3,(H,42,50)(H,43,49)(H,44,48)/t35-,36-,37-/m0/s1
InChIKey
INNFPTNOCXSLDJ-FSEITFBQSA-N
Compound name
benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-2-[[(6-ethylpyridin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.3843 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.39158 264.3
[M+Na]+ 717.37352 255.4
[M-H]- 693.37702 272.9
[M+NH4]+ 712.41812 257.8
[M+K]+ 733.34746 256.1
[M+H-H2O]+ 677.38156 249.6
[M+HCOO]- 739.38250 279.6
[M+CH3COO]- 753.39815 292.3
[M+Na-2H]- 715.35897 259.5
[M]+ 694.38375 264.9
[M]- 694.38485 264.9
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.