PubChemLite - Xanthommatin(1-) (C20H13N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N

InChI

InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)

InChIKey

QLAHWTNCEYYDRR-UHFFFAOYSA-N

Compound name

11-(3-amino-3-carboxypropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-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]+	424.07753	192.1
[M+Na]+	446.05947	204.2
[M+NH4]+	441.10407	194.3
[M+K]+	462.03341	202.4
[M-H]-	422.06297	191.8
[M+Na-2H]-	444.04492	192.4
[M]+	423.06970	193.2
[M]-	423.07080	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.07753

192.1

[M+Na]+

446.05947

204.2

[M+NH4]+

441.10407

194.3

[M+K]+

462.03341

202.4

[M-H]-

422.06297

191.8

[M+Na-2H]-

444.04492

192.4

[M]+

423.06970

193.2

[M]-

423.07080

193.2

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

Xanthommatin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe