PubChemLite - Ci628 (C27H28N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\[N+](=O)[O-])/C3=CC=C(C=C3)OCCN4CCCC4

InChI

InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3/b27-26+

InChIKey

MFKMXUFMHOCZHP-CYYJNZCTSA-N

Compound name

1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine

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]+	445.21218	210.3
[M+Na]+	467.19412	209.8
[M-H]-	443.19762	219.8
[M+NH4]+	462.23872	216.7
[M+K]+	483.16806	200.8
[M+H-H2O]+	427.20216	202.6
[M+HCOO]-	489.20310	228.3
[M+CH3COO]-	503.21875	223.7
[M+Na-2H]-	465.17957	209.3
[M]+	444.20435	206.5
[M]-	444.20545	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.21218

210.3

[M+Na]+

467.19412

209.8

[M-H]-

443.19762

219.8

[M+NH4]+

462.23872

216.7

[M+K]+

483.16806

200.8

[M+H-H2O]+

427.20216

202.6

[M+HCOO]-

489.20310

228.3

[M+CH3COO]-

503.21875

223.7

[M+Na-2H]-

465.17957

209.3

[M]+

444.20435

206.5

[M]-

444.20545

206.5

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

Ci628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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