Trigonoliimine a (C22H20N4O)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)[C@@]34CCN=C3C5=C(CCN4C=N2)C6=CC=CC=C6N5

InChI

InChI=1S/C22H20N4O/c1-27-14-6-7-17-19(12-14)24-13-26-11-8-16-15-4-2-3-5-18(15)25-20(16)21-22(17,26)9-10-23-21/h2-7,12-13,25H,8-11H2,1H3/t22-/m0/s1

InChIKey

AOBQIVNHKSDJGP-QFIPXVFZSA-N

Compound name

(1S)-22-methoxy-4,7,17,19-tetrazahexacyclo[15.8.0.01,5.06,14.08,13.020,25]pentacosa-4,6(14),8,10,12,18,20(25),21,23-nonaene

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]+	357.17098	187.4
[M+Na]+	379.15292	198.6
[M-H]-	355.15642	192.6
[M+NH4]+	374.19752	203.6
[M+K]+	395.12686	191.5
[M+H-H2O]+	339.16096	176.7
[M+HCOO]-	401.16190	200.2
[M+CH3COO]-	415.17755	196.6
[M+Na-2H]-	377.13837	191.2
[M]+	356.16315	186.2
[M]-	356.16425	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.17098

187.4

[M+Na]+

379.15292

198.6

[M-H]-

355.15642

192.6

[M+NH4]+

374.19752

203.6

[M+K]+

395.12686

191.5

[M+H-H2O]+

339.16096

176.7

[M+HCOO]-

401.16190

200.2

[M+CH3COO]-

415.17755

196.6

[M+Na-2H]-

377.13837

191.2

[M]+

356.16315

186.2

[M]-

356.16425

186.2

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

Trigonoliimine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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