PubChemLite - Pifarnine (C27H40N2O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)/C)/C)C

InChI

InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+

InChIKey

DVJCPEWCHQLAEH-GLHLOLHSSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine

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]+	425.31628	216.1
[M+Na]+	447.29822	216.3
[M-H]-	423.30172	219.0
[M+NH4]+	442.34282	222.8
[M+K]+	463.27216	211.9
[M+H-H2O]+	407.30626	205.9
[M+HCOO]-	469.30720	224.0
[M+CH3COO]-	483.32285	229.8
[M+Na-2H]-	445.28367	209.3
[M]+	424.30845	214.8
[M]-	424.30955	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.31628

216.1

[M+Na]+

447.29822

216.3

[M-H]-

423.30172

219.0

[M+NH4]+

442.34282

222.8

[M+K]+

463.27216

211.9

[M+H-H2O]+

407.30626

205.9

[M+HCOO]-

469.30720

224.0

[M+CH3COO]-

483.32285

229.8

[M+Na-2H]-

445.28367

209.3

[M]+

424.30845

214.8

[M]-

424.30955

214.8

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

Pifarnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe