CID 515364

Chembl317257

Structural Information

Molecular Formula
C31H53N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCCC1)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)33-20(16-23(37)36-13-11-10-12-14-36)27(41)32-21(17-24(38)39)28(42)34-22(30(44)45)15-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,38,39)(H,44,45)/t20-,21-,22-,25+/m0/s1
InChIKey
UYIBDJUVNOAVIL-DEJKCJRPSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]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 231.0
[M+Na]+ 662.37356 246.6
[M-H]- 638.37706 250.0
[M+NH4]+ 657.41816 248.4
[M+K]+ 678.34750 243.8
[M+H-H2O]+ 622.38160 233.1
[M+HCOO]- 684.38254 213.1
[M+CH3COO]- 698.39819 277.5
[M+Na-2H]- 660.35901 225.0
[M]+ 639.38379 224.6
[M]- 639.38489 224.6
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.