CID 10202072

Pbox-15

Structural Information

Molecular Formula
C28H19NO3
SMILES
CC(=O)OC1=C(OC2=CC3=CC=CC=C3C=C2N4C1=CC=C4)C5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C28H19NO3/c1-18(30)31-28-24-14-7-15-29(24)25-16-20-9-2-3-10-21(20)17-26(25)32-27(28)23-13-6-11-19-8-4-5-12-22(19)23/h2-17H,1H3
InChIKey
STVDRIIZTGYIMM-UHFFFAOYSA-N
Compound name
(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

7
Patents

417.1365 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14378 203.5
[M+Na]+ 440.12572 213.8
[M-H]- 416.12922 215.3
[M+NH4]+ 435.17032 216.2
[M+K]+ 456.09966 211.1
[M+H-H2O]+ 400.13376 196.3
[M+HCOO]- 462.13470 220.8
[M+CH3COO]- 476.15035 213.6
[M+Na-2H]- 438.11117 208.0
[M]+ 417.13595 206.5
[M]- 417.13705 206.5
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