CID 6325610

Melanin

Structural Information

Molecular Formula
C18H10N2O4
SMILES
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
InChI
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3
InChIKey
XUMBMVFBXHLACL-UHFFFAOYSA-N
Compound name
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

14717
References

99294
Patents

318.06406 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07134 171.0
[M+Na]+ 341.05328 188.1
[M-H]- 317.05678 175.8
[M+NH4]+ 336.09788 190.8
[M+K]+ 357.02722 180.5
[M+H-H2O]+ 301.06132 165.4
[M+HCOO]- 363.06226 191.1
[M+CH3COO]- 377.07791 184.6
[M+Na-2H]- 339.03873 175.6
[M]+ 318.06351 181.0
[M]- 318.06461 181.0
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.