PubChemLite - 1-keto-9-methoxyjulolidine azine (C26H30N4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C3N(CC/C(=N\N=C/4\C5=CC(=CC6=C5N(CC4)CCC6)OC)/C3=C1)CCC2

InChI

InChI=1S/C26H30N4O2/c1-31-19-13-17-5-3-9-29-11-7-23(21(15-19)25(17)29)27-28-24-8-12-30-10-4-6-18-14-20(32-2)16-22(24)26(18)30/h13-16H,3-12H2,1-2H3/b27-23+,28-24+

InChIKey

NLDRFMWFQSBDPN-LMCGJEQXSA-N

Compound name

(E)-7-methoxy-N-[(E)-(7-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-ylidene)amino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-imine

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]+	431.24416	200.7
[M+Na]+	453.22610	202.8
[M-H]-	429.22960	205.7
[M+NH4]+	448.27070	211.4
[M+K]+	469.20004	196.9
[M+H-H2O]+	413.23414	186.2
[M+HCOO]-	475.23508	210.2
[M+CH3COO]-	489.25073	206.3
[M+Na-2H]-	451.21155	204.5
[M]+	430.23633	196.6
[M]-	430.23743	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24416

200.7

[M+Na]+

453.22610

202.8

[M-H]-

429.22960

205.7

[M+NH4]+

448.27070

211.4

[M+K]+

469.20004

196.9

[M+H-H2O]+

413.23414

186.2

[M+HCOO]-

475.23508

210.2

[M+CH3COO]-

489.25073

206.3

[M+Na-2H]-

451.21155

204.5

[M]+

430.23633

196.6

[M]-

430.23743

196.6

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

1-keto-9-methoxyjulolidine azine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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