PubChemLite - 40536-36-5 (C28H33N3O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5C=CC6=CC=CC=C46

InChI

InChI=1S/C28H33N3O3/c32-27(31-13-5-6-14-31)20-30-17-15-29(16-18-30)19-24-21-33-28(34-24)25-9-3-1-7-22(25)11-12-23-8-2-4-10-26(23)28/h1-4,7-12,24H,5-6,13-21H2

InChIKey

HPPRNVBELJACKT-UHFFFAOYSA-N

Compound name

1-pyrrolidin-1-yl-2-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethyl)piperazin-1-yl]ethanone

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]+	460.25948	212.1
[M+Na]+	482.24142	214.9
[M-H]-	458.24492	222.0
[M+NH4]+	477.28602	219.7
[M+K]+	498.21536	212.2
[M+H-H2O]+	442.24946	200.3
[M+HCOO]-	504.25040	219.1
[M+CH3COO]-	518.26605	217.6
[M+Na-2H]-	480.22687	207.4
[M]+	459.25165	204.5
[M]-	459.25275	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.25948

212.1

[M+Na]+

482.24142

214.9

[M-H]-

458.24492

222.0

[M+NH4]+

477.28602

219.7

[M+K]+

498.21536

212.2

[M+H-H2O]+

442.24946

200.3

[M+HCOO]-

504.25040

219.1

[M+CH3COO]-

518.26605

217.6

[M+Na-2H]-

480.22687

207.4

[M]+

459.25165

204.5

[M]-

459.25275

204.5

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

40536-36-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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