PubChemLite - 137638-86-9 (C35H35NO2)

Structural Information

Molecular Formula

SMILES

CC1C2CC3=C(C1(CCN2CC4=CC=CC=C4)C)C=C(C=C3)OC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H35NO2/c1-25-32-22-29-18-19-30(23-31(29)35(25,2)20-21-36(32)24-26-12-6-3-7-13-26)38-34(37)33(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-19,23,25,32-33H,20-22,24H2,1-2H3

InChIKey

CIRJJEXKLBHURV-UHFFFAOYSA-N

Compound name

(10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2,2-diphenylacetate

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]+	502.27406	229.5
[M+Na]+	524.25600	231.4
[M-H]-	500.25950	238.0
[M+NH4]+	519.30060	236.8
[M+K]+	540.22994	223.7
[M+H-H2O]+	484.26404	214.0
[M+HCOO]-	546.26498	238.5
[M+CH3COO]-	560.28063	233.8
[M+Na-2H]-	522.24145	228.7
[M]+	501.26623	225.4
[M]-	501.26733	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.27406

229.5

[M+Na]+

524.25600

231.4

[M-H]-

500.25950

238.0

[M+NH4]+

519.30060

236.8

[M+K]+

540.22994

223.7

[M+H-H2O]+

484.26404

214.0

[M+HCOO]-

546.26498

238.5

[M+CH3COO]-

560.28063

233.8

[M+Na-2H]-

522.24145

228.7

[M]+

501.26623

225.4

[M]-

501.26733

225.4

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

137638-86-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe