PubChemLite - 40536-26-3 (C28H35N3O4)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2C3(C4=CC=CC=C41)OCC(O3)CN5CCN(CC5)CC(=O)N6CCOCC6

InChI

InChI=1S/C28H35N3O4/c32-27(31-15-17-33-18-16-31)20-30-13-11-29(12-14-30)19-24-21-34-28(35-24)25-7-3-1-5-22(25)9-10-23-6-2-4-8-26(23)28/h1-8,24H,9-21H2

InChIKey

LJWGROOIZBOVNM-UHFFFAOYSA-N

Compound name

1-morpholin-4-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]+	478.27004	214.8
[M+Na]+	500.25198	215.8
[M-H]-	476.25548	223.7
[M+NH4]+	495.29658	218.2
[M+K]+	516.22592	215.3
[M+H-H2O]+	460.26002	201.4
[M+HCOO]-	522.26096	217.3
[M+CH3COO]-	536.27661	218.8
[M+Na-2H]-	498.23743	211.5
[M]+	477.26221	205.3
[M]-	477.26331	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.27004

214.8

[M+Na]+

500.25198

215.8

[M-H]-

476.25548

223.7

[M+NH4]+

495.29658

218.2

[M+K]+

516.22592

215.3

[M+H-H2O]+

460.26002

201.4

[M+HCOO]-

522.26096

217.3

[M+CH3COO]-

536.27661

218.8

[M+Na-2H]-

498.23743

211.5

[M]+

477.26221

205.3

[M]-

477.26331

205.3

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

40536-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe