CID 71596601

Brevianamide n

Structural Information

Molecular Formula
C18H13N3O3
SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)NC(=O)C3=NC4=CC=CC=C4C(=O)N23
InChI
InChI=1S/C18H13N3O3/c22-16-14(10-11-6-2-1-3-7-11)21-15(17(23)20-16)19-13-9-5-4-8-12(13)18(21)24/h1-9,14H,10H2,(H,20,22,23)/t14-/m0/s1
InChIKey
IVNCZNABHAOMIB-AWEZNQCLSA-N
Compound name
(4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.0957 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.102976 174.7
[M+Na]+ 342.084918 184.7
[M-H]- 318.088424 178.0
[M+NH4]+ 337.129523 185.9
[M+K]+ 358.058858 177.3
[M+H-H2O]+ 302.092960 163.9
[M+HCOO]- 364.093901 189.4
[M+CH3COO]- 378.109551 184.4
[M+Na-2H]- 340.070366 180.5
[M]+ 319.09515142 173.2
[M]- 319.09624858 173.2
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.