PubChemLite - 5,12-dihydroxanthommatin(1-) (C20H15N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)O)NC(=CC4=O)C(=O)O)C(=O)CC(C(=O)O)N

InChI

InChI=1S/C20H15N3O8/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/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)

InChIKey

WSRZQBTZCCBWOL-UHFFFAOYSA-N

Compound name

11-(3-amino-3-carboxypropanoyl)-5-hydroxy-1-oxo-4,12-dihydropyrido[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]+	426.09318	192.3
[M+Na]+	448.07512	198.0
[M-H]-	424.07862	190.0
[M+NH4]+	443.11972	196.4
[M+K]+	464.04906	195.4
[M+H-H2O]+	408.08316	184.1
[M+HCOO]-	470.08410	197.8
[M+CH3COO]-	484.09975	225.9
[M+Na-2H]-	446.06057	193.9
[M]+	425.08535	190.9
[M]-	425.08645	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.09318

192.3

[M+Na]+

448.07512

198.0

[M-H]-

424.07862

190.0

[M+NH4]+

443.11972

196.4

[M+K]+

464.04906

195.4

[M+H-H2O]+

408.08316

184.1

[M+HCOO]-

470.08410

197.8

[M+CH3COO]-

484.09975

225.9

[M+Na-2H]-

446.06057

193.9

[M]+

425.08535

190.9

[M]-

425.08645

190.9

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

5,12-dihydroxanthommatin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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