CID 103632

Triquinolin-8-yl phosphate

Structural Information

Molecular Formula
C27H18N3O4P
SMILES
C1=CC2=C(C(=C1)OP(=O)(OC3=CC=CC4=C3N=CC=C4)OC5=CC=CC6=C5N=CC=C6)N=CC=C2
InChI
InChI=1S/C27H18N3O4P/c31-35(32-22-13-1-7-19-10-4-16-28-25(19)22,33-23-14-2-8-20-11-5-17-29-26(20)23)34-24-15-3-9-21-12-6-18-30-27(21)24/h1-18H
InChIKey
RFZXFOYQOFYOKR-UHFFFAOYSA-N
Compound name
triquinolin-8-yl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

479.1035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11078 215.3
[M+Na]+ 502.09272 221.9
[M-H]- 478.09622 221.5
[M+NH4]+ 497.13732 219.5
[M+K]+ 518.06666 215.6
[M+H-H2O]+ 462.10076 197.4
[M+HCOO]- 524.10170 234.4
[M+CH3COO]- 538.11735 221.7
[M+Na-2H]- 500.07817 222.1
[M]+ 479.10295 218.0
[M]- 479.10405 218.0
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