CID 466617

Bdbm1247

Structural Information

Molecular Formula
C38H53N5O5
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(C)(C)C
InChI
InChI=1S/C38H53N5O5/c1-8-27(9-2)40-33(45)22-28(38(5,6)7)35(46)39-23-32(44)31(21-25-15-11-10-12-16-25)42-37(48)34(24(3)4)43-36(47)30-20-19-26-17-13-14-18-29(26)41-30/h10-20,24,27-28,31-32,34,44H,8-9,21-23H2,1-7H3,(H,39,46)(H,40,45)(H,42,48)(H,43,47)/t28-,31-,32+,34-/m0/s1
InChIKey
VGAVLLKXJGUABN-MRBLKTHGSA-N
Compound name
(2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-N'-pentan-3-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.40466 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.41194 260.0
[M+Na]+ 682.39388 251.9
[M-H]- 658.39738 261.2
[M+NH4]+ 677.43848 256.1
[M+K]+ 698.36782 252.4
[M+H-H2O]+ 642.40192 249.6
[M+HCOO]- 704.40286 267.5
[M+CH3COO]- 718.41851 284.6
[M+Na-2H]- 680.37933 252.7
[M]+ 659.40411 259.7
[M]- 659.40521 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.