CID 5487313

[[1-[n-hydroxy-acetamidyl]-3-methyl-butyl]-carbonyl-leucinyl]-alanine ethyl ester

Structural Information

Molecular Formula
C19H35N3O6
SMILES
CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
InChI
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKey
XKRONJXEXGFBRZ-ZNMIVQPWSA-N
Compound name
ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

69
Patents

401.2526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.25988 216.0
[M+Na]+ 424.24182 225.6
[M+NH4]+ 419.28642 224.2
[M+K]+ 440.21576 221.0
[M-H]- 400.24532 223.2
[M+Na-2H]- 422.22727 224.9
[M]+ 401.25205 219.6
[M]- 401.25315 219.6
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

patents stripe