PubChemLite - Tetrabenzo(b,d,h,j)(1,6)diazacyclododecine (C26H18N2)

Structural Information

Molecular Formula

SMILES

C1=C/C/2=C\N=C3/C(=C/4\C(=N/C=C\5/C(=C2/C=C1)/C=CC=C5)C=CC=C4)/C=CC=C3

InChI

InChI=1S/C26H18N2/c1-3-11-21-19(9-1)17-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)28-18-20-10-2-4-12-22(20)21/h1-18H/b19-17+,20-18+,22-21-,24-23-,27-17?,27-25?,28-18?,28-26?

InChIKey

IJXNIPITMSENPV-AOTOMIHYSA-N

Compound name

(1Z,9E,15Z,21E)-8,23-diazapentacyclo[22.4.0.02,7.010,15.016,21]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

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]+	359.15428	185.6
[M+Na]+	381.13622	198.5
[M-H]-	357.13972	189.4
[M+NH4]+	376.18082	196.3
[M+K]+	397.11016	189.9
[M+H-H2O]+	341.14426	177.3
[M+HCOO]-	403.14520	206.4
[M+CH3COO]-	417.16085	195.7
[M+Na-2H]-	379.12167	198.9
[M]+	358.14645	188.2
[M]-	358.14755	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.15428

185.6

[M+Na]+

381.13622

198.5

[M-H]-

357.13972

189.4

[M+NH4]+

376.18082

196.3

[M+K]+

397.11016

189.9

[M+H-H2O]+

341.14426

177.3

[M+HCOO]-

403.14520

206.4

[M+CH3COO]-

417.16085

195.7

[M+Na-2H]-

379.12167

198.9

[M]+

358.14645

188.2

[M]-

358.14755

188.2

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

Tetrabenzo(b,d,h,j)(1,6)diazacyclododecine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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