CID 473584

Chembl188653

Structural Information

Molecular Formula
C34H54N6O4
SMILES
CC1=NC=CN1CCCCC2=CC=C(C=C2)C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
InChI
InChI=1S/C34H54N6O4/c1-25(29-16-14-28(15-17-29)12-7-9-22-40-23-21-36-26(40)2)32(42)39-31(24-41)34(44)38-30(13-6-8-19-35)33(43)37-20-18-27-10-4-3-5-11-27/h14-17,21,23,25,27,30-31,41H,3-13,18-20,22,24,35H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)/t25?,30-,31-/m0/s1
InChIKey
XSCWSEUDIADRCA-XZYIFBDUSA-N
Compound name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoylamino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.42065 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.42793 248.8
[M+Na]+ 633.40987 240.7
[M-H]- 609.41337 250.8
[M+NH4]+ 628.45447 246.4
[M+K]+ 649.38381 237.6
[M+H-H2O]+ 593.41791 236.5
[M+HCOO]- 655.41885 259.2
[M+CH3COO]- 669.43450 272.4
[M+Na-2H]- 631.39532 238.9
[M]+ 610.42010 244.8
[M]- 610.42120 244.8
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.