CID 489389

Chembl20303

Structural Information

Molecular Formula
C48H72N4O9
SMILES
CCCC[C@H](CC1(CO1)C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C48H72N4O9/c1-9-11-23-36(42(53)49-38(25-32(3)4)44(55)51-40(46(57)59-7)27-34-19-15-13-16-20-34)29-48(31-61-48)30-37(24-12-10-2)43(54)50-39(26-33(5)6)45(56)52-41(47(58)60-8)28-35-21-17-14-18-22-35/h13-22,32-33,36-41H,9-12,23-31H2,1-8H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)/t36-,37-,38+,39+,40+,41+/m1/s1
InChIKey
KBEBINFLVWAWAO-CPIGRZJLSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hexyl]oxiran-2-yl]methyl]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.5299 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.53718 262.6
[M+Na]+ 871.51912 282.8
[M-H]- 847.52262 276.5
[M+NH4]+ 866.56372 284.9
[M+K]+ 887.49306 280.1
[M+H-H2O]+ 831.52716 272.3
[M+HCOO]- 893.52810 249.9
[M+CH3COO]- 907.54375 314.1
[M+Na-2H]- 869.50457 310.6
[M]+ 848.52935 266.2
[M]- 848.53045 266.2
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.