PubChemLite - 191089-59-5 (C33H48N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/CCCN2CCN(CCC2)CCC/C=C/C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+

InChIKey

JXXCDAKRSXICGM-AOEKMSOUSA-N

Compound name

1,4-bis[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane

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]+	569.35854	246.5
[M+Na]+	591.34048	255.6
[M+NH4]+	586.38508	248.5
[M+K]+	607.31442	248.4
[M-H]-	567.34398	248.8
[M+Na-2H]-	589.32593	248.5
[M]+	568.35071	248.3
[M]-	568.35181	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.35854

246.5

[M+Na]+

591.34048

255.6

[M+NH4]+

586.38508

248.5

[M+K]+

607.31442

248.4

[M-H]-

567.34398

248.8

[M+Na-2H]-

589.32593

248.5

[M]+

568.35071

248.3

[M]-

568.35181

248.3

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

191089-59-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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