CID 503487

Chembl2370491

Structural Information

Molecular Formula
C19H33N3O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H33N3O8S/c1-10(2)8-12(16(26)21-13(9-31)17(27)28)20-15(25)11(6-7-14(23)24)22-18(29)30-19(3,4)5/h10-13,31H,6-9H2,1-5H3,(H,20,25)(H,21,26)(H,22,29)(H,23,24)(H,27,28)/t11-,12-,13-/m0/s1
InChIKey
HXXDMVAAKHOUCT-AVGNSLFASA-N
Compound name
(4S)-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.19882 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.20610 212.7
[M+Na]+ 486.18804 222.2
[M-H]- 462.19154 222.0
[M+NH4]+ 481.23264 222.5
[M+K]+ 502.16198 218.8
[M+H-H2O]+ 446.19608 212.0
[M+HCOO]- 508.19702 201.3
[M+CH3COO]- 522.21267 237.8
[M+Na-2H]- 484.17349 204.7
[M]+ 463.19827 207.8
[M]- 463.19937 207.8
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.