PubChemLite - 40536-37-6 (C28H33N3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2COC3(O2)C4=CC=CC=C4C=CC5=CC=CC=C35)CC(=O)N6CCOCC6

InChI

InChI=1S/C28H33N3O4/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/h1-10,24H,11-21H2

InChIKey

CKHCLYRYSWZNHI-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),3,5,7,9,11,13-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]+	476.25438	214.3
[M+Na]+	498.23632	216.4
[M-H]-	474.23982	223.7
[M+NH4]+	493.28092	218.0
[M+K]+	514.21026	215.8
[M+H-H2O]+	458.24436	201.1
[M+HCOO]-	520.24530	218.2
[M+CH3COO]-	534.26095	218.9
[M+Na-2H]-	496.22177	212.0
[M]+	475.24655	206.2
[M]-	475.24765	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.25438

214.3

[M+Na]+

498.23632

216.4

[M-H]-

474.23982

223.7

[M+NH4]+

493.28092

218.0

[M+K]+

514.21026

215.8

[M+H-H2O]+

458.24436

201.1

[M+HCOO]-

520.24530

218.2

[M+CH3COO]-

534.26095

218.9

[M+Na-2H]-

496.22177

212.0

[M]+

475.24655

206.2

[M]-

475.24765

206.2

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

40536-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe