PubChemLite - 40536-40-1 (C27H33N3O3)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4C=CC5=CC=CC=C35

InChI

InChI=1S/C27H33N3O3/c1-2-13-28-26(31)19-30-16-14-29(15-17-30)18-23-20-32-27(33-23)24-9-5-3-7-21(24)11-12-22-8-4-6-10-25(22)27/h3-12,23H,2,13-20H2,1H3,(H,28,31)

InChIKey

QUMUUAFQEBGXMK-UHFFFAOYSA-N

Compound name

N-propyl-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]acetamide

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]+	448.25948	210.6
[M+Na]+	470.24142	213.7
[M-H]-	446.24492	219.0
[M+NH4]+	465.28602	218.7
[M+K]+	486.21536	212.4
[M+H-H2O]+	430.24946	199.6
[M+HCOO]-	492.25040	220.9
[M+CH3COO]-	506.26605	216.7
[M+Na-2H]-	468.22687	211.1
[M]+	447.25165	206.0
[M]-	447.25275	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.25948

210.6

[M+Na]+

470.24142

213.7

[M-H]-

446.24492

219.0

[M+NH4]+

465.28602

218.7

[M+K]+

486.21536

212.4

[M+H-H2O]+

430.24946

199.6

[M+HCOO]-

492.25040

220.9

[M+CH3COO]-

506.26605

216.7

[M+Na-2H]-

468.22687

211.1

[M]+

447.25165

206.0

[M]-

447.25275

206.0

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

40536-40-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe