CID 25158705

Pestalamide b

Structural Information

Molecular Formula
C18H18N2O5
SMILES
C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1
InChIKey
AKUZFSWMFGYDBI-NSHDSACASA-N
Compound name
(2S)-4-[(6-benzyl-4-oxo-1H-pyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.12158 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.128856 178.0
[M+Na]+ 365.110798 182.3
[M-H]- 341.114304 180.5
[M+NH4]+ 360.155403 187.4
[M+K]+ 381.084738 178.8
[M+H-H2O]+ 325.118840 169.3
[M+HCOO]- 387.119781 195.5
[M+CH3COO]- 401.135431 209.1
[M+Na-2H]- 363.096246 177.6
[M]+ 342.12103142 177.0
[M]- 342.12212858 177.0
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.