CID 515363

Chembl322642

Structural Information

Molecular Formula
C31H53N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C31H53N5O9/c1-8-19(9-2)26(40)35-25(31(5,6)7)29(43)32-20(12-13-23(37)36-14-10-11-15-36)27(41)33-21(17-24(38)39)28(42)34-22(30(44)45)16-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,43)(H,33,41)(H,34,42)(H,35,40)(H,38,39)(H,44,45)/t20-,21-,22-,25+/m0/s1
InChIKey
ITJYGMPQOISOQU-DEJKCJRPSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.38434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.39162 232.7
[M+Na]+ 662.37356 249.8
[M-H]- 638.37706 251.5
[M+NH4]+ 657.41816 250.6
[M+K]+ 678.34750 246.3
[M+H-H2O]+ 622.38160 234.8
[M+HCOO]- 684.38254 213.3
[M+CH3COO]- 698.39819 276.2
[M+Na-2H]- 660.35901 226.0
[M]+ 639.38379 226.9
[M]- 639.38489 226.9
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.