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]+ 320.10298 174.7
[M+Na]+ 342.08492 184.7
[M-H]- 318.08842 178.0
[M+NH4]+ 337.12952 185.9
[M+K]+ 358.05886 177.3
[M+H-H2O]+ 302.09296 163.9
[M+HCOO]- 364.09390 189.4
[M+CH3COO]- 378.10955 184.4
[M+Na-2H]- 340.07037 180.5
[M]+ 319.09515 173.2
[M]- 319.09625 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.