CID 515372

Chembl103177

Structural Information

Molecular Formula
C30H53N5O8
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)CO)C(C)(C)C
InChI
InChI=1S/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/t20-,21-,22-,25+/m0/s1
InChIKey
XWGCZIYIQOQUJD-DEJKCJRPSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.3894 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.39668 230.9
[M+Na]+ 634.37862 247.9
[M-H]- 610.38212 247.9
[M+NH4]+ 629.42322 246.5
[M+K]+ 650.35256 243.8
[M+H-H2O]+ 594.38666 232.5
[M+HCOO]- 656.38760 213.6
[M+CH3COO]- 670.40325 271.3
[M+Na-2H]- 632.36407 223.8
[M]+ 611.38885 224.3
[M]- 611.38995 224.3
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.