PubChemLite - Lmpk07000007 (C20H15NO8)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O

InChI

InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1

InChIKey

OJQSYBOSDDVFNO-LXGOIASLSA-N

Compound name

(4aR,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-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]+	398.08705	185.4
[M+Na]+	420.06899	195.1
[M-H]-	396.07249	186.8
[M+NH4]+	415.11359	198.6
[M+K]+	436.04293	191.6
[M+H-H2O]+	380.07703	179.4
[M+HCOO]-	442.07797	195.4
[M+CH3COO]-	456.09362	224.5
[M+Na-2H]-	418.05444	186.8
[M]+	397.07922	185.2
[M]-	397.08032	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.08705

185.4

[M+Na]+

420.06899

195.1

[M-H]-

396.07249

186.8

[M+NH4]+

415.11359

198.6

[M+K]+

436.04293

191.6

[M+H-H2O]+

380.07703

179.4

[M+HCOO]-

442.07797

195.4

[M+CH3COO]-

456.09362

224.5

[M+Na-2H]-

418.05444

186.8

[M]+

397.07922

185.2

[M]-

397.08032

185.2

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

Lmpk07000007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe