CID 5581319

Chebi:231650

Structural Information

Molecular Formula
C19H20N2O
SMILES
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O
InChI
InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1
InChIKey
VFUITWPFKLGEQA-UQZDHWHBSA-N
Compound name
(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

292.15756 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16484 171.2
[M+Na]+ 315.14678 182.5
[M+NH4]+ 310.19138 182.3
[M+K]+ 331.12072 175.8
[M-H]- 291.15028 172.2
[M+Na-2H]- 313.13223 171.8
[M]+ 292.15701 173.1
[M]- 292.15811 173.1
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