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

14666
References

13454
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

literature stripe

Patent stripe

patents stripe