137638-85-8 (C26H30N2O4)

Structural Information

Molecular Formula

SMILES

CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H30N2O4/c1-17(2)11-13-27-14-12-26(4)18(3)24(27)15-20-7-10-22(16-23(20)26)32-25(29)19-5-8-21(9-6-19)28(30)31/h5-11,16,18,24H,12-15H2,1-4H3

InChIKey

ODNIPUHUFNESPL-UHFFFAOYSA-N

Compound name

[1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 4-nitrobenzoate

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]+	435.227826	206.9
[M+Na]+	457.209768	209.7
[M-H]-	433.213274	210.7
[M+NH4]+	452.254373	218.1
[M+K]+	473.183708	200.9
[M+H-H2O]+	417.217810	201.2
[M+HCOO]-	479.218751	218.3
[M+CH3COO]-	493.234401	228.0
[M+Na-2H]-	455.195216	208.9
[M]+	434.22000142	204.8
[M]-	434.22109858	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.227826

206.9

[M+Na]+

457.209768

209.7

[M-H]-

433.213274

210.7

[M+NH4]+

452.254373

218.1

[M+K]+

473.183708

200.9

[M+H-H2O]+

417.217810

201.2

[M+HCOO]-

479.218751

218.3

[M+CH3COO]-

493.234401

228.0

[M+Na-2H]-

455.195216

208.9

[M]+

434.22000142

204.8

[M]-

434.22109858

204.8

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

137638-85-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe