PubChemLite - 63868-12-2 (C26H31NO2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CCC5=CC=CC=C5)C=C1

InChI

InChI=1S/C26H31NO2/c1-19(28)29-22-11-10-21-17-25-23-9-5-6-13-26(23,24(21)18-22)14-16-27(25)15-12-20-7-3-2-4-8-20/h2-4,7-8,10-11,18,23,25H,5-6,9,12-17H2,1H3/t23-,25+,26+/m0/s1

InChIKey

SRGBERDCJIARIW-SKBVVQJISA-N

Compound name

[(1R,9R,10R)-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate

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]+	390.24275	198.3
[M+Na]+	412.22469	200.5
[M-H]-	388.22819	203.4
[M+NH4]+	407.26929	211.5
[M+K]+	428.19863	194.1
[M+H-H2O]+	372.23273	185.7
[M+HCOO]-	434.23367	207.3
[M+CH3COO]-	448.24932	204.6
[M+Na-2H]-	410.21014	199.4
[M]+	389.23492	192.5
[M]-	389.23602	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.24275

198.3

[M+Na]+

412.22469

200.5

[M-H]-

388.22819

203.4

[M+NH4]+

407.26929

211.5

[M+K]+

428.19863

194.1

[M+H-H2O]+

372.23273

185.7

[M+HCOO]-

434.23367

207.3

[M+CH3COO]-

448.24932

204.6

[M+Na-2H]-

410.21014

199.4

[M]+

389.23492

192.5

[M]-

389.23602

192.5

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

63868-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe