CID 3012392

Schembl4704510

Structural Information

Molecular Formula
C27H25N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=[N+](C=C5)[O-])C
InChI
InChI=1S/C27H25N5O3/c1-3-32-25-23(27(33)30(2)24-5-4-13-28-26(24)32)17-19(18-29-25)12-16-35-22-8-6-20(7-9-22)21-10-14-31(34)15-11-21/h4-11,13-15,17-18H,3,12,16H2,1-2H3
InChIKey
SPPNQSVDJVKCMV-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[4-(1-oxidopyridin-1-ium-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

467.19574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.20302 225.9
[M+Na]+ 490.18496 233.3
[M-H]- 466.18846 230.9
[M+NH4]+ 485.22956 227.6
[M+K]+ 506.15890 224.8
[M+H-H2O]+ 450.19300 214.8
[M+HCOO]- 512.19394 236.7
[M+CH3COO]- 526.20959 228.9
[M+Na-2H]- 488.17041 230.2
[M]+ 467.19519 223.2
[M]- 467.19629 223.2
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.