PubChemLite - Chembl269907 (C24H19NO7)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)C2=C(O1)C3=C(C4=C2OC(=O)C=C4C5=CC=C(C=C5)[N+](=O)[O-])OC(C=C3)(C)C

InChI

InChI=1S/C24H19NO7/c1-12-10-17(26)20-21(30-12)15-8-9-24(2,3)32-22(15)19-16(11-18(27)31-23(19)20)13-4-6-14(7-5-13)25(28)29/h4-9,11-12H,10H2,1-3H3

InChIKey

OHLVIQMCEVIJJA-UHFFFAOYSA-N

Compound name

10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

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]+	434.12343	202.2
[M+Na]+	456.10537	210.6
[M-H]-	432.10887	213.7
[M+NH4]+	451.14997	211.4
[M+K]+	472.07931	206.2
[M+H-H2O]+	416.11341	195.5
[M+HCOO]-	478.11435	215.9
[M+CH3COO]-	492.13000	228.4
[M+Na-2H]-	454.09082	209.9
[M]+	433.11560	205.8
[M]-	433.11670	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.12343

202.2

[M+Na]+

456.10537

210.6

[M-H]-

432.10887

213.7

[M+NH4]+

451.14997

211.4

[M+K]+

472.07931

206.2

[M+H-H2O]+

416.11341

195.5

[M+HCOO]-

478.11435

215.9

[M+CH3COO]-

492.13000

228.4

[M+Na-2H]-

454.09082

209.9

[M]+

433.11560

205.8

[M]-

433.11670

205.8

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

Chembl269907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe