CID 473545

Chembl291811

Structural Information

Molecular Formula
C36H58N6O4
SMILES
CCCC(C1=CC=C(C=C1)CCCCN2C=CN=C2C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
InChI
InChI=1S/C36H58N6O4/c1-3-11-31(30-18-16-29(17-19-30)14-8-10-24-42-25-23-38-27(42)2)34(44)41-33(26-43)36(46)40-32(15-7-9-21-37)35(45)39-22-20-28-12-5-4-6-13-28/h16-19,23,25,28,31-33,43H,3-15,20-22,24,26,37H2,1-2H3,(H,39,45)(H,40,46)(H,41,44)/t31?,32-,33-/m0/s1
InChIKey
JTZMIOVZMFHFEC-FIWLBZHQSA-N
Compound name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]pentanoylamino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.45197 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.45925 256.3
[M+Na]+ 661.44119 247.3
[M-H]- 637.44469 257.9
[M+NH4]+ 656.48579 252.8
[M+K]+ 677.41513 244.0
[M+H-H2O]+ 621.44923 243.7
[M+HCOO]- 683.45017 266.1
[M+CH3COO]- 697.46582 277.8
[M+Na-2H]- 659.42664 245.6
[M]+ 638.45142 252.9
[M]- 638.45252 252.9
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.