PubChemLite - Rmi 61221 (C27H24N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42)C(=O)C5=CC6CC5C=C6

InChI

InChI=1S/C27H24N2O2/c30-26-21-6-2-1-5-19(21)17-25(22-7-3-4-8-23(22)26)28-11-13-29(14-12-28)27(31)24-16-18-9-10-20(24)15-18/h1-10,16-18,20H,11-15H2

InChIKey

JEZIQOZMMKRJTF-UHFFFAOYSA-N

Compound name

9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

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]+	409.19106	202.4
[M+Na]+	431.17300	209.8
[M-H]-	407.17650	212.5
[M+NH4]+	426.21760	216.4
[M+K]+	447.14694	204.5
[M+H-H2O]+	391.18104	194.4
[M+HCOO]-	453.18198	216.7
[M+CH3COO]-	467.19763	211.0
[M+Na-2H]-	429.15845	200.6
[M]+	408.18323	199.5
[M]-	408.18433	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.19106

202.4

[M+Na]+

431.17300

209.8

[M-H]-

407.17650

212.5

[M+NH4]+

426.21760

216.4

[M+K]+

447.14694

204.5

[M+H-H2O]+

391.18104

194.4

[M+HCOO]-

453.18198

216.7

[M+CH3COO]-

467.19763

211.0

[M+Na-2H]-

429.15845

200.6

[M]+

408.18323

199.5

[M]-

408.18433

199.5

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

Rmi 61221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe