PubChemLite - 40536-39-8 (C30H37N3O3)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5C=CC6=CC=CC=C46

InChI

InChI=1S/C30H37N3O3/c34-29(33-15-7-1-2-8-16-33)22-32-19-17-31(18-20-32)21-26-23-35-30(36-26)27-11-5-3-9-24(27)13-14-25-10-4-6-12-28(25)30/h3-6,9-14,26H,1-2,7-8,15-23H2

InChIKey

VYTHESGWOWTQLJ-UHFFFAOYSA-N

Compound name

1-(azepan-1-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]+	488.29076	219.5
[M+Na]+	510.27270	223.7
[M-H]-	486.27620	229.2
[M+NH4]+	505.31730	224.4
[M+K]+	526.24664	220.0
[M+H-H2O]+	470.28074	208.6
[M+HCOO]-	532.28168	224.1
[M+CH3COO]-	546.29733	223.3
[M+Na-2H]-	508.25815	215.9
[M]+	487.28293	209.8
[M]-	487.28403	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.29076

219.5

[M+Na]+

510.27270

223.7

[M-H]-

486.27620

229.2

[M+NH4]+

505.31730

224.4

[M+K]+

526.24664

220.0

[M+H-H2O]+

470.28074

208.6

[M+HCOO]-

532.28168

224.1

[M+CH3COO]-

546.29733

223.3

[M+Na-2H]-

508.25815

215.9

[M]+

487.28293

209.8

[M]-

487.28403

209.8

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

40536-39-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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