PubChemLite - Metastat (C19H17NO7)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CC3=C(C(=CC=C3)O)C(=C2C(=O)[C@]4([C@@H]1CC(=O)C(=C4O)C(=O)N)O)O

InChI

InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,25,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1

InChIKey

NBRQRXRBIHVLGI-OWXODZSWSA-N

Compound name

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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]+	372.10778	180.1
[M+Na]+	394.08972	187.9
[M-H]-	370.09322	180.7
[M+NH4]+	389.13432	194.1
[M+K]+	410.06366	183.8
[M+H-H2O]+	354.09776	174.2
[M+HCOO]-	416.09870	189.0
[M+CH3COO]-	430.11435	216.9
[M+Na-2H]-	392.07517	182.1
[M]+	371.09995	176.6
[M]-	371.10105	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.10778

180.1

[M+Na]+

394.08972

187.9

[M-H]-

370.09322

180.7

[M+NH4]+

389.13432

194.1

[M+K]+

410.06366

183.8

[M+H-H2O]+

354.09776

174.2

[M+HCOO]-

416.09870

189.0

[M+CH3COO]-

430.11435

216.9

[M+Na-2H]-

392.07517

182.1

[M]+

371.09995

176.6

[M]-

371.10105

176.6

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

Metastat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe