PubChemLite - 79989-23-4 (C28H33NO4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CC4=CC(=CC=C4)OC)C=CC(=C3OC)OC

InChI

InChI=1S/C28H33NO4/c1-29-14-13-20-9-11-24(31-3)18-25(20)27-21(10-12-26(32-4)28(27)33-5)17-22(29)15-19-7-6-8-23(16-19)30-2/h6-12,16,18,22H,13-15,17H2,1-5H3

InChIKey

RNBODPVINWHLNG-UHFFFAOYSA-N

Compound name

3,4,16-trimethoxy-9-[(3-methoxyphenyl)methyl]-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene

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]+	448.24825	210.9
[M+Na]+	470.23019	205.9
[M-H]-	446.23369	208.0
[M+NH4]+	465.27479	208.1
[M+K]+	486.20413	206.4
[M+H-H2O]+	430.23823	199.2
[M+HCOO]-	492.23917	208.5
[M+CH3COO]-	506.25482	208.8
[M+Na-2H]-	468.21564	209.0
[M]+	447.24042	208.1
[M]-	447.24152	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.24825

210.9

[M+Na]+

470.23019

205.9

[M-H]-

446.23369

208.0

[M+NH4]+

465.27479

208.1

[M+K]+

486.20413

206.4

[M+H-H2O]+

430.23823

199.2

[M+HCOO]-

492.23917

208.5

[M+CH3COO]-

506.25482

208.8

[M+Na-2H]-

468.21564

209.0

[M]+

447.24042

208.1

[M]-

447.24152

208.1

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

79989-23-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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