CID 473541

Chembl88093

Structural Information

Molecular Formula
C34H54N6O4
SMILES
CCC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
InChI
InChI=1S/C34H54N6O4/c1-2-31-36-21-23-40(31)22-9-7-12-27-14-16-28(17-15-27)24-32(42)38-30(25-41)34(44)39-29(13-6-8-19-35)33(43)37-20-18-26-10-4-3-5-11-26/h14-17,21,23,26,29-30,41H,2-13,18-20,22,24-25,35H2,1H3,(H,37,43)(H,38,42)(H,39,44)/t29-,30-/m0/s1
InChIKey
LZBMUKLGBZVMDG-KYJUHHDHSA-N
Compound name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-2-[[2-[4-[4-(2-ethylimidazol-1-yl)butyl]phenyl]acetyl]amino]-3-hydroxypropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.42065 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.42793 248.0
[M+Na]+ 633.40987 240.1
[M-H]- 609.41337 249.8
[M+NH4]+ 628.45447 245.6
[M+K]+ 649.38381 236.3
[M+H-H2O]+ 593.41791 235.3
[M+HCOO]- 655.41885 259.3
[M+CH3COO]- 669.43450 271.5
[M+Na-2H]- 631.39532 239.2
[M]+ 610.42010 244.4
[M]- 610.42120 244.4
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.