PubChemLite - Nsc636504 (C38H29N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)N2C(=O)C3C4C=C5C6=CC=CC=C6N(C5(C3C2=O)C7C4C(=O)N(C7=O)C8=CC(=CC=C8)OC)C9=CC=CC=C9

InChI

InChI=1S/C38H29N3O6/c1-46-24-14-8-12-22(18-24)39-34(42)30-27-20-28-26-16-6-7-17-29(26)41(21-10-4-3-5-11-21)38(28,32(30)36(39)44)33-31(27)35(43)40(37(33)45)23-13-9-15-25(19-23)47-2/h3-20,27,30-33H,1-2H3

InChIKey

RJGUIYSBPXYDKL-UHFFFAOYSA-N

Compound name

14,19-bis(3-methoxyphenyl)-2-phenyl-2,14,19-triazahexacyclo[9.5.5.01,9.03,8.012,16.017,21]henicosa-3,5,7,9-tetraene-13,15,18,20-tetrone

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]+	624.21288	230.9
[M+Na]+	646.19482	235.2
[M-H]-	622.19832	242.5
[M+NH4]+	641.23942	239.4
[M+K]+	662.16876	229.4
[M+H-H2O]+	606.20286	217.1
[M+HCOO]-	668.20380	235.7
[M+CH3COO]-	682.21945	235.5
[M+Na-2H]-	644.18027	224.0
[M]+	623.20505	235.5
[M]-	623.20615	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.21288

230.9

[M+Na]+

646.19482

235.2

[M-H]-

622.19832

242.5

[M+NH4]+

641.23942

239.4

[M+K]+

662.16876

229.4

[M+H-H2O]+

606.20286

217.1

[M+HCOO]-

668.20380

235.7

[M+CH3COO]-

682.21945

235.5

[M+Na-2H]-

644.18027

224.0

[M]+

623.20505

235.5

[M]-

623.20615

235.5

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

Nsc636504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe