CID 31414

Pyranthrene-8,16-dione

Structural Information

Molecular Formula
C30H14O2
SMILES
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87
InChI
InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H
InChIKey
LLBIOIRWAYBCKK-UHFFFAOYSA-N
Compound name
pyranthrene-8,16-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16374
Patents

406.09937 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10665 197.6
[M+Na]+ 429.08859 222.4
[M+NH4]+ 424.13319 210.7
[M+K]+ 445.06253 207.4
[M-H]- 405.09209 205.9
[M+Na-2H]- 427.07404 205.2
[M]+ 406.09882 204.6
[M]- 406.09992 204.6
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