CID 473546

Chembl91048

Structural Information

Molecular Formula
C33H51ClN6O4
SMILES
CC(C1=CC=C(C=C1)CCCCN2C=CN=C2Cl)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
InChI
InChI=1S/C33H51ClN6O4/c1-24(27-15-13-26(14-16-27)11-6-8-21-40-22-20-37-33(40)34)30(42)39-29(23-41)32(44)38-28(12-5-7-18-35)31(43)36-19-17-25-9-3-2-4-10-25/h13-16,20,22,24-25,28-29,41H,2-12,17-19,21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t24?,28-,29-/m0/s1
InChIKey
DTSGYNONXTZGNW-UTARDKEYSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[2-[4-[4-(2-chloroimidazol-1-yl)butyl]phenyl]propanoylamino]-3-hydroxypropanoyl]amino]-N-(2-cyclohexylethyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.366 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.37328 251.2
[M+Na]+ 653.35522 244.5
[M-H]- 629.35872 253.5
[M+NH4]+ 648.39982 249.2
[M+K]+ 669.32916 240.1
[M+H-H2O]+ 613.36326 239.8
[M+HCOO]- 675.36420 257.8
[M+CH3COO]- 689.37985 272.6
[M+Na-2H]- 651.34067 241.5
[M]+ 630.36545 249.6
[M]- 630.36655 249.6
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.