PubChemLite - Nsc699742 (C26H26N2O3)

Structural Information

Molecular Formula

SMILES

CC1CCCC2C1C3=C(C4C2C(=O)N(C4=O)C5=CC=C(C=C5)OC)NC6=CC=CC=C63

InChI

InChI=1S/C26H26N2O3/c1-14-6-5-8-18-20(14)21-17-7-3-4-9-19(17)27-24(21)23-22(18)25(29)28(26(23)30)15-10-12-16(31-2)13-11-15/h3-4,7,9-14,18,20,22-23,27H,5-6,8H2,1-2H3

InChIKey

JQULSAYEPOTISD-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-11-methyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

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]+	415.20162	201.8
[M+Na]+	437.18356	210.2
[M-H]-	413.18706	208.3
[M+NH4]+	432.22816	216.3
[M+K]+	453.15750	201.9
[M+H-H2O]+	397.19160	192.8
[M+HCOO]-	459.19254	212.7
[M+CH3COO]-	473.20819	210.0
[M+Na-2H]-	435.16901	198.2
[M]+	414.19379	200.6
[M]-	414.19489	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.20162

201.8

[M+Na]+

437.18356

210.2

[M-H]-

413.18706

208.3

[M+NH4]+

432.22816

216.3

[M+K]+

453.15750

201.9

[M+H-H2O]+

397.19160

192.8

[M+HCOO]-

459.19254

212.7

[M+CH3COO]-

473.20819

210.0

[M+Na-2H]-

435.16901

198.2

[M]+

414.19379

200.6

[M]-

414.19489

200.6

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

Nsc699742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe