Brn 5770024 (C24H27NO2)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CCC1CCC2OC(=O)C3C4=CC=CC=C4CCC5=CC=CC=C35

InChI

InChI=1S/C24H27NO2/c1-25-18-12-14-21(25)22(15-13-18)27-24(26)23-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)23/h2-9,18,21-23H,10-15H2,1H3/t18?,21-,22?/m1/s1

InChIKey

SJHRBTYUWMPDTL-NFOQDIRWSA-N

Compound name

[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

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]+	362.211476	188.3
[M+Na]+	384.193418	192.7
[M-H]-	360.196924	194.9
[M+NH4]+	379.238023	203.7
[M+K]+	400.167358	189.1
[M+H-H2O]+	344.201460	181.4
[M+HCOO]-	406.202401	199.9
[M+CH3COO]-	420.218051	196.5
[M+Na-2H]-	382.178866	188.3
[M]+	361.20365142	183.0
[M]-	361.20474858	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.211476

188.3

[M+Na]+

384.193418

192.7

[M-H]-

360.196924

194.9

[M+NH4]+

379.238023

203.7

[M+K]+

400.167358

189.1

[M+H-H2O]+

344.201460

181.4

[M+HCOO]-

406.202401

199.9

[M+CH3COO]-

420.218051

196.5

[M+Na-2H]-

382.178866

188.3

[M]+

361.20365142

183.0

[M]-

361.20474858

183.0

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

Brn 5770024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe