PubChemLite - Nsc671554 (C37H42ClN3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCN(CC4=CC(=C(C(=C4)OC)OC)OC)CC5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C37H42ClN3O7/c1-42-26-10-12-29-28(20-26)35(27-11-9-25(38)19-30(27)40-29)39-13-8-14-41(21-23-15-31(43-2)36(47-6)32(16-23)44-3)22-24-17-33(45-4)37(48-7)34(18-24)46-5/h9-12,15-20H,8,13-14,21-22H2,1-7H3,(H,39,40)

InChIKey

QWYQSFYCOBJJAM-UHFFFAOYSA-N

Compound name

N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-bis[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine

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]+	676.27838	269.2
[M+Na]+	698.26032	275.0
[M-H]-	674.26382	279.8
[M+NH4]+	693.30492	269.9
[M+K]+	714.23426	272.5
[M+H-H2O]+	658.26836	253.9
[M+HCOO]-	720.26930	283.8
[M+CH3COO]-	734.28495	284.9
[M+Na-2H]-	696.24577	268.1
[M]+	675.27055	287.3
[M]-	675.27165	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.27838

269.2

[M+Na]+

698.26032

275.0

[M-H]-

674.26382

279.8

[M+NH4]+

693.30492

269.9

[M+K]+

714.23426

272.5

[M+H-H2O]+

658.26836

253.9

[M+HCOO]-

720.26930

283.8

[M+CH3COO]-

734.28495

284.9

[M+Na-2H]-

696.24577

268.1

[M]+

675.27055

287.3

[M]-

675.27165

287.3

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

Nsc671554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe