CID 515354

Chembl321757

Structural Information

Molecular Formula
C35H53N5O10
SMILES
CCC(CC)C(=O)N[C@@H](C(C)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C35H53N5O10/c1-6-24(7-2)31(44)39-30(22(5)50-20-23-13-9-8-10-14-23)34(47)37-25(18-28(41)40-15-11-12-16-40)32(45)36-26(19-29(42)43)33(46)38-27(35(48)49)17-21(3)4/h8-10,13-14,21-22,24-27,30H,6-7,11-12,15-20H2,1-5H3,(H,36,45)(H,37,47)(H,38,46)(H,39,44)(H,42,43)(H,48,49)/t22?,25-,26-,27-,30-/m0/s1
InChIKey
FLGMZZPDYSIGJF-XSRJKUJKSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3-phenylmethoxybutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.3793 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.38658 254.1
[M+Na]+ 726.36852 253.3
[M-H]- 702.37202 258.2
[M+NH4]+ 721.41312 261.6
[M+K]+ 742.34246 248.3
[M+H-H2O]+ 686.37656 231.9
[M+HCOO]- 748.37750 224.2
[M+CH3COO]- 762.39315 287.0
[M+Na-2H]- 724.35397 282.4
[M]+ 703.37875 289.2
[M]- 703.37985 289.2
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.