Nsc661215 (C24H20N6O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=N/NC2=NC3=C(C4=CC=CC=C4C5=C3C=CC=N5)N=N2

InChI

InChI=1S/C24H20N6O3/c1-31-18-11-14(12-19(32-2)23(18)33-3)13-26-29-24-27-21-17-9-6-10-25-20(17)15-7-4-5-8-16(15)22(21)28-30-24/h4-13H,1-3H3,(H,27,29,30)/b26-13+

InChIKey

QPBDSPQARCBLHC-LGJNPRDNSA-N

Compound name

N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaen-5-amine

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]+	441.166976	207.7
[M+Na]+	463.148918	217.9
[M-H]-	439.152424	213.5
[M+NH4]+	458.193523	214.1
[M+K]+	479.122858	210.9
[M+H-H2O]+	423.156960	193.3
[M+HCOO]-	485.157901	226.7
[M+CH3COO]-	499.173551	216.0
[M+Na-2H]-	461.134366	218.0
[M]+	440.15915142	214.8
[M]-	440.16024858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.166976

207.7

[M+Na]+

463.148918

217.9

[M-H]-

439.152424

213.5

[M+NH4]+

458.193523

214.1

[M+K]+

479.122858

210.9

[M+H-H2O]+

423.156960

193.3

[M+HCOO]-

485.157901

226.7

[M+CH3COO]-

499.173551

216.0

[M+Na-2H]-

461.134366

218.0

[M]+

440.15915142

214.8

[M]-

440.16024858

214.8

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

Nsc661215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe