PubChemLite - 2,9-dimethylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone (C26H14N2O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C)C1=O

InChI

InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3

InChIKey

PJQYNUFEEZFYIS-UHFFFAOYSA-N

Compound name

7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

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]+	419.10265	202.3
[M+Na]+	441.08459	213.3
[M-H]-	417.08809	206.1
[M+NH4]+	436.12919	215.6
[M+K]+	457.05853	206.4
[M+H-H2O]+	401.09263	188.2
[M+HCOO]-	463.09357	211.1
[M+CH3COO]-	477.10922	210.3
[M+Na-2H]-	439.07004	208.3
[M]+	418.09482	208.9
[M]-	418.09592	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.10265

202.3

[M+Na]+

441.08459

213.3

[M-H]-

417.08809

206.1

[M+NH4]+

436.12919

215.6

[M+K]+

457.05853

206.4

[M+H-H2O]+

401.09263

188.2

[M+HCOO]-

463.09357

211.1

[M+CH3COO]-

477.10922

210.3

[M+Na-2H]-

439.07004

208.3

[M]+

418.09482

208.9

[M]-

418.09592

208.9

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

2,9-dimethylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe