CID 493955

Nsc12930

Structural Information

Molecular Formula
C27H20NO3
SMILES
CC1=CC(=[N+](C=C1)C2=C(C3=C(C4C5=CC=CC=C5C3C6=CC=CC=C46)C(=O)C2=O)O)C
InChI
InChI=1S/C27H19NO3/c1-14-11-12-28(15(2)13-14)24-25(29)22-20-16-7-3-5-9-18(16)21(23(22)26(30)27(24)31)19-10-6-4-8-17(19)20/h3-13,20-21H,1-2H3/p+1
InChIKey
HYSQLZDMHTYLHN-UHFFFAOYSA-O
Compound name
5-(2,4-dimethylpyridin-1-ium-1-yl)-6-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.14432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15160 201.6
[M+Na]+ 429.13354 208.1
[M-H]- 405.13704 207.5
[M+NH4]+ 424.17814 214.1
[M+K]+ 445.10748 196.1
[M+H-H2O]+ 389.14158 190.9
[M+HCOO]- 451.14252 210.0
[M+CH3COO]- 465.15817 208.7
[M+Na-2H]- 427.11899 207.8
[M]+ 406.14377 203.2
[M]- 406.14487 203.2
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.