PubChemLite - Rd3-0195 (C24H30N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C=NCCN=CC2=C(C(=CC(=C2)[N+](=O)[O-])C(C)(C)C)O)[N+](=O)[O-]

InChI

InChI=1S/C24H30N4O6/c1-23(2,3)19-11-17(27(31)32)9-15(21(19)29)13-25-7-8-26-14-16-10-18(28(33)34)12-20(22(16)30)24(4,5)6/h9-14,29-30H,7-8H2,1-6H3

InChIKey

WWCXMEROYSHPOE-UHFFFAOYSA-N

Compound name

2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol

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]+	471.22380	212.9
[M+Na]+	493.20574	235.8
[M-H]-	469.20924	232.4
[M+NH4]+	488.25034	231.8
[M+K]+	509.17968	204.3
[M+H-H2O]+	453.21378	212.8
[M+HCOO]-	515.21472	247.1
[M+CH3COO]-	529.23037	230.9
[M+Na-2H]-	491.19119	219.9
[M]+	470.21597	215.8
[M]-	470.21707	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22380

212.9

[M+Na]+

493.20574

235.8

[M-H]-

469.20924

232.4

[M+NH4]+

488.25034

231.8

[M+K]+

509.17968

204.3

[M+H-H2O]+

453.21378

212.8

[M+HCOO]-

515.21472

247.1

[M+CH3COO]-

529.23037

230.9

[M+Na-2H]-

491.19119

219.9

[M]+

470.21597

215.8

[M]-

470.21707

215.8

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

Rd3-0195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe