CID 515366

Chembl100964

Structural Information

Molecular Formula
C28H48N4O10
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OCC)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/C28H48N4O10/c1-9-16(10-2)23(36)32-22(28(6,7)8)26(39)30-18(14-21(35)42-11-3)25(38)29-17(13-20(33)34)24(37)31-19(27(40)41)12-15(4)5/h15-19,22H,9-14H2,1-8H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)(H,33,34)(H,40,41)/t17-,18-,19-,22+/m0/s1
InChIKey
BJSSXZUVFWOSAC-ZVVDCOBXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-ethoxy-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

600.33704 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.34432 227.7
[M+Na]+ 623.32626 240.5
[M-H]- 599.32976 246.7
[M+NH4]+ 618.37086 245.2
[M+K]+ 639.30020 240.1
[M+H-H2O]+ 583.33430 228.2
[M+HCOO]- 645.33524 204.7
[M+CH3COO]- 659.35089 270.6
[M+Na-2H]- 621.31171 221.4
[M]+ 600.33649 221.8
[M]- 600.33759 221.8
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.