CID 3065531

108357-17-1

Structural Information

Molecular Formula
C27H23N2O5
SMILES
C1=CC=C(C=C1)C2=CC=[N+](C=C2)CC(COC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C27H23N2O5/c30-25(18-28-16-14-21(15-17-28)20-4-2-1-3-5-20)19-34-26-12-8-23(9-13-26)27(31)22-6-10-24(11-7-22)29(32)33/h1-17,25,30H,18-19H2/q+1
InChIKey
ZLXVFPHHVODMER-UHFFFAOYSA-N
Compound name
[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

455.1607 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16798 215.6
[M+Na]+ 478.14992 216.5
[M-H]- 454.15342 224.5
[M+NH4]+ 473.19452 218.4
[M+K]+ 494.12386 201.6
[M+H-H2O]+ 438.15796 209.3
[M+HCOO]- 500.15890 233.0
[M+CH3COO]- 514.17455 218.1
[M+Na-2H]- 476.13537 220.0
[M]+ 455.16015 212.3
[M]- 455.16125 212.3
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

patents stripe