CID 474704

Chembl100097

Structural Information

Molecular Formula
C36H59N3O8
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/t29-,30-,31-/m0/s1
InChIKey
YCMKOHGHLOKOCM-CHQNGUEUSA-N
Compound name
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

661.43024 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.43752 249.0
[M+Na]+ 684.41946 259.7
[M-H]- 660.42296 254.6
[M+NH4]+ 679.46406 256.4
[M+K]+ 700.39340 256.9
[M+H-H2O]+ 644.42750 249.3
[M+HCOO]- 706.42844 235.3
[M+CH3COO]- 720.44409 278.4
[M+Na-2H]- 682.40491 236.6
[M]+ 661.42969 240.5
[M]- 661.43079 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.