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]+ 464.206096 212.7
[M+Na]+ 486.188038 222.2
[M-H]- 462.191544 222.0
[M+NH4]+ 481.232643 222.5
[M+K]+ 502.161978 218.8
[M+H-H2O]+ 446.196080 212.0
[M+HCOO]- 508.197021 201.3
[M+CH3COO]- 522.212671 237.8
[M+Na-2H]- 484.173486 204.7
[M]+ 463.19827142 207.8
[M]- 463.19936858 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.