CID 10076269

155863-05-1

Structural Information

Molecular Formula
C23H20N3O4
SMILES
C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CCN5C(=O)C=CC5=O)OC1
InChI
InChI=1S/C23H20N3O4/c27-21-5-6-22(28)26(21)12-11-25-9-7-16(8-10-25)20-15-24-23(30-20)18-3-4-19-17(14-18)2-1-13-29-19/h3-10,14-15H,1-2,11-13H2/q+1
InChIKey
OSPGQTKGOVFUSV-UHFFFAOYSA-N
Compound name
1-[2-[4-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

402.1454 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15268 198.4
[M+Na]+ 425.13462 205.7
[M-H]- 401.13812 210.0
[M+NH4]+ 420.17922 205.7
[M+K]+ 441.10856 196.5
[M+H-H2O]+ 385.14266 190.2
[M+HCOO]- 447.14360 213.7
[M+CH3COO]- 461.15925 207.4
[M+Na-2H]- 423.12007 199.3
[M]+ 402.14485 198.7
[M]- 402.14595 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.