CID 473544

Chembl59835

Structural Information

Molecular Formula
C35H56N6O4
SMILES
CCC(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/C35H56N6O4/c1-3-30(29-17-15-28(16-18-29)13-8-10-23-41-24-22-37-26(41)2)33(43)40-32(25-42)35(45)39-31(14-7-9-20-36)34(44)38-21-19-27-11-5-4-6-12-27/h15-18,22,24,27,30-32,42H,3-14,19-21,23,25,36H2,1-2H3,(H,38,44)(H,39,45)(H,40,43)/t30?,31-,32-/m0/s1
InChIKey
FQLJQZSFHVLNCA-ZPQRHCBNSA-N
Compound name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]butanoylamino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.4363 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.44358 252.6
[M+Na]+ 647.42552 244.0
[M-H]- 623.42902 254.3
[M+NH4]+ 642.47012 249.6
[M+K]+ 663.39946 240.8
[M+H-H2O]+ 607.43356 240.1
[M+HCOO]- 669.43450 262.6
[M+CH3COO]- 683.45015 275.1
[M+Na-2H]- 645.41097 242.3
[M]+ 624.43575 248.9
[M]- 624.43685 248.9
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.