PubChemLite - Nsc650360 (C25H24N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3C4CCCCC4C5=C(C3C2=O)NC6=CC=CC=C65

InChI

InChI=1S/C25H24N2O3/c1-30-15-12-10-14(11-13-15)27-24(28)21-17-7-3-2-6-16(17)20-18-8-4-5-9-19(18)26-23(20)22(21)25(27)29/h4-5,8-13,16-17,21-22,26H,2-3,6-7H2,1H3

InChIKey

GECBHJXRQAUPDJ-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-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]+	401.18596	196.2
[M+Na]+	423.16790	204.2
[M-H]-	399.17140	202.6
[M+NH4]+	418.21250	211.1
[M+K]+	439.14184	196.1
[M+H-H2O]+	383.17594	187.1
[M+HCOO]-	445.17688	207.6
[M+CH3COO]-	459.19253	204.6
[M+Na-2H]-	421.15335	193.9
[M]+	400.17813	194.3
[M]-	400.17923	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.18596

196.2

[M+Na]+

423.16790

204.2

[M-H]-

399.17140

202.6

[M+NH4]+

418.21250

211.1

[M+K]+

439.14184

196.1

[M+H-H2O]+

383.17594

187.1

[M+HCOO]-

445.17688

207.6

[M+CH3COO]-

459.19253

204.6

[M+Na-2H]-

421.15335

193.9

[M]+

400.17813

194.3

[M]-

400.17923

194.3

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

Nsc650360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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