CID 162146

Verruculotoxin

Structural Information

Molecular Formula
C15H20N2O
SMILES
C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3
InChI
InChI=1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1
InChIKey
CUANCTHYEDWUMU-KBPBESRZSA-N
Compound name
(3S,9aS)-3-benzyl-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

244.15756 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.16484 158.5
[M+Na]+ 267.14678 162.5
[M-H]- 243.15028 160.2
[M+NH4]+ 262.19138 172.8
[M+K]+ 283.12072 157.2
[M+H-H2O]+ 227.15482 149.1
[M+HCOO]- 289.15576 171.2
[M+CH3COO]- 303.17141 167.4
[M+Na-2H]- 265.13223 162.0
[M]+ 244.15701 149.9
[M]- 244.15811 149.9
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