PubChemLite - Eumelanins (C23H20N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=C(C=C2C(=C1O)NC(=C(S2)C3=CN=C4C(=CC(=CC4=O)CC(C(=O)O)N)S3)C(=O)O)CC(C(=O)O)N

InChI

InChI=1S/C23H20N4O8S2/c24-10(21(30)31)1-8-3-12(28)17-14(5-8)36-16(7-26-17)20-19(23(34)35)27-18-13(29)4-9(6-15(18)37-20)2-11(25)22(32)33/h3-7,10-11,27,29H,1-2,24-25H2,(H,30,31)(H,32,33)(H,34,35)

InChIKey

SBZBDWBZQAABFX-UHFFFAOYSA-N

Compound name

7-(2-amino-2-carboxyethyl)-2-[7-(2-amino-2-carboxyethyl)-5-oxo-1,4-benzothiazin-2-yl]-5-hydroxy-4H-1,4-benzothiazine-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.07955	209.7
[M+Na]+	567.06149	215.6
[M+NH4]+	562.10609	210.6
[M+K]+	583.03543	212.8
[M-H]-	543.06499	208.4
[M+Na-2H]-	565.04694	209.9
[M]+	544.07172	210.2
[M]-	544.07282	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.07955

209.7

[M+Na]+

567.06149

215.6

[M+NH4]+

562.10609

210.6

[M+K]+

583.03543

212.8

[M-H]-

543.06499

208.4

[M+Na-2H]-

565.04694

209.9

[M]+

544.07172

210.2

[M]-

544.07282

210.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eumelanins

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe