PubChemLite - 40536-27-4 (C28H35N3O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5CCC6=CC=CC=C46

InChI

InChI=1S/C28H35N3O3/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/h1-4,7-10,24H,5-6,11-21H2

InChIKey

ZHXYNKPTXYQUDG-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),3,5,7,11,13-hexaene]-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]+	462.27513	212.7
[M+Na]+	484.25707	214.5
[M-H]-	460.26057	222.1
[M+NH4]+	479.30167	220.1
[M+K]+	500.23101	211.8
[M+H-H2O]+	444.26511	200.7
[M+HCOO]-	506.26605	218.3
[M+CH3COO]-	520.28170	217.6
[M+Na-2H]-	482.24252	207.0
[M]+	461.26730	203.7
[M]-	461.26840	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.27513

212.7

[M+Na]+

484.25707

214.5

[M-H]-

460.26057

222.1

[M+NH4]+

479.30167

220.1

[M+K]+

500.23101

211.8

[M+H-H2O]+

444.26511

200.7

[M+HCOO]-

506.26605

218.3

[M+CH3COO]-

520.28170

217.6

[M+Na-2H]-

482.24252

207.0

[M]+

461.26730

203.7

[M]-

461.26840

203.7

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

40536-27-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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