CID 515361

Chembl323547

Structural Information

Molecular Formula
C31H52N4O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)C1CCCC1)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/C31H52N4O9/c1-8-18(9-2)26(39)35-25(31(5,6)7)29(42)33-20(15-23(36)19-12-10-11-13-19)27(40)32-21(16-24(37)38)28(41)34-22(30(43)44)14-17(3)4/h17-22,25H,8-16H2,1-7H3,(H,32,40)(H,33,42)(H,34,41)(H,35,39)(H,37,38)(H,43,44)/t20-,21-,22-,25+/m0/s1
InChIKey
AWWTVJDPBUTQJS-DEJKCJRPSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-cyclopentyl-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.3734 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.38068 229.7
[M+Na]+ 647.36262 245.7
[M-H]- 623.36612 248.1
[M+NH4]+ 642.40722 247.0
[M+K]+ 663.33656 243.1
[M+H-H2O]+ 607.37066 231.4
[M+HCOO]- 669.37160 210.0
[M+CH3COO]- 683.38725 274.4
[M+Na-2H]- 645.34807 223.0
[M]+ 624.37285 223.4
[M]- 624.37395 223.4
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.