CID 473549

4-[4-(2-methyl-1h-imidazol-1-yl)butyl]phenylacetyl-l-ser-l-lys-l-cha-ome

Structural Information

Molecular Formula
C35H54N6O6
SMILES
CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC3CCCCC3)C(=O)OC
InChI
InChI=1S/C35H54N6O6/c1-25-37-19-21-41(25)20-9-7-10-26-14-16-28(17-15-26)23-32(43)38-31(24-42)34(45)39-29(13-6-8-18-36)33(44)40-30(35(46)47-2)22-27-11-4-3-5-12-27/h14-17,19,21,27,29-31,42H,3-13,18,20,22-24,36H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)/t29-,30+,31-/m0/s1
InChIKey
HTUUWBCZXVLBAY-YPKYBTACSA-N
Compound name
methyl (2R)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-cyclohexylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.41046 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.41774 255.1
[M+Na]+ 677.39968 246.0
[M-H]- 653.40318 257.0
[M+NH4]+ 672.44428 250.6
[M+K]+ 693.37362 244.9
[M+H-H2O]+ 637.40772 242.9
[M+HCOO]- 699.40866 264.8
[M+CH3COO]- 713.42431 279.1
[M+Na-2H]- 675.38513 244.7
[M]+ 654.40991 252.8
[M]- 654.41101 252.8
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.