PubChemLite - 39890-27-2 (C27H33N3O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5COC6=CC=CC=C46

InChI

InChI=1S/C27H33N3O4/c31-26(30-11-5-6-12-30)18-29-15-13-28(14-16-29)17-22-20-33-27(34-22)23-8-2-1-7-21(23)19-32-25-10-4-3-9-24(25)27/h1-4,7-10,22H,5-6,11-20H2

InChIKey

BVRPUXRQDQNTAH-UHFFFAOYSA-N

Compound name

1-pyrrolidin-1-yl-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-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]+	464.25438	209.8
[M+Na]+	486.23632	212.0
[M-H]-	462.23982	219.9
[M+NH4]+	481.28092	215.8
[M+K]+	502.21026	211.1
[M+H-H2O]+	446.24436	198.5
[M+HCOO]-	508.24530	215.0
[M+CH3COO]-	522.26095	215.1
[M+Na-2H]-	484.22177	205.0
[M]+	463.24655	202.4
[M]-	463.24765	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.25438

209.8

[M+Na]+

486.23632

212.0

[M-H]-

462.23982

219.9

[M+NH4]+

481.28092

215.8

[M+K]+

502.21026

211.1

[M+H-H2O]+

446.24436

198.5

[M+HCOO]-

508.24530

215.0

[M+CH3COO]-

522.26095

215.1

[M+Na-2H]-

484.22177

205.0

[M]+

463.24655

202.4

[M]-

463.24765

202.4

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

39890-27-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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