PubChemLite - Mrz 2266 bs (C21H27NO2)

Structural Information

Molecular Formula

SMILES

CC[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CC4=COC=C4)CC)C=C(C=C3)O

InChI

InChI=1S/C21H27NO2/c1-3-18-20-11-16-5-6-17(23)12-19(16)21(18,4-2)8-9-22(20)13-15-7-10-24-14-15/h5-7,10,12,14,18,20,23H,3-4,8-9,11,13H2,1-2H3/t18-,20-,21+/m0/s1

InChIKey

HEYXXBUDMDVUNQ-SESVDKBCSA-N

Compound name

(1R,9S,13R)-1,13-diethyl-10-(furan-3-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

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]+	326.21148	180.4
[M+Na]+	348.19342	187.1
[M-H]-	324.19692	184.7
[M+NH4]+	343.23802	197.7
[M+K]+	364.16736	182.2
[M+H-H2O]+	308.20146	172.3
[M+HCOO]-	370.20240	193.2
[M+CH3COO]-	384.21805	190.0
[M+Na-2H]-	346.17887	182.9
[M]+	325.20365	180.1
[M]-	325.20475	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.21148

180.4

[M+Na]+

348.19342

187.1

[M-H]-

324.19692

184.7

[M+NH4]+

343.23802

197.7

[M+K]+

364.16736

182.2

[M+H-H2O]+

308.20146

172.3

[M+HCOO]-

370.20240

193.2

[M+CH3COO]-

384.21805

190.0

[M+Na-2H]-

346.17887

182.9

[M]+

325.20365

180.1

[M]-

325.20475

180.2

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

Mrz 2266 bs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe