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]+ 343.12886 178.0
[M+Na]+ 365.11080 182.3
[M-H]- 341.11430 180.5
[M+NH4]+ 360.15540 187.4
[M+K]+ 381.08474 178.8
[M+H-H2O]+ 325.11884 169.3
[M+HCOO]- 387.11978 195.5
[M+CH3COO]- 401.13543 209.1
[M+Na-2H]- 363.09625 177.6
[M]+ 342.12103 177.0
[M]- 342.12213 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.