PubChemLite - Lassbio-881 (C23H27N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=N/NC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+

InChIKey

XEYZVZBNMMRXSN-BHGWPJFGSA-N

Compound name

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide

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]+	442.19725	206.6
[M+Na]+	464.17919	210.5
[M-H]-	440.18269	215.7
[M+NH4]+	459.22379	214.7
[M+K]+	480.15313	206.2
[M+H-H2O]+	424.18723	204.0
[M+HCOO]-	486.18817	224.7
[M+CH3COO]-	500.20382	230.5
[M+Na-2H]-	462.16464	213.5
[M]+	441.18942	209.3
[M]-	441.19052	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.19725

206.6

[M+Na]+

464.17919

210.5

[M-H]-

440.18269

215.7

[M+NH4]+

459.22379

214.7

[M+K]+

480.15313

206.2

[M+H-H2O]+

424.18723

204.0

[M+HCOO]-

486.18817

224.7

[M+CH3COO]-

500.20382

230.5

[M+Na-2H]-

462.16464

213.5

[M]+

441.18942

209.3

[M]-

441.19052

209.3

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

Lassbio-881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe