Schembl7222376 (C27H39N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1CCN3CCOCC3)C(=CC=C2)OC)C(=O)NC4C(C5CCC4(C5)C)(C)C

InChI

InChI=1S/C27H39N3O3/c1-18-22(24(31)28-25-26(2,3)19-9-10-27(25,4)17-19)20-7-6-8-21(32-5)23(20)30(18)12-11-29-13-15-33-16-14-29/h6-8,19,25H,9-17H2,1-5H3,(H,28,31)

InChIKey

XWGGGOMMJKYRJR-UHFFFAOYSA-N

Compound name

7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide

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]+	454.306406	210.5
[M+Na]+	476.288348	216.4
[M-H]-	452.291854	218.7
[M+NH4]+	471.332953	227.1
[M+K]+	492.262288	212.2
[M+H-H2O]+	436.296390	203.4
[M+HCOO]-	498.297331	223.4
[M+CH3COO]-	512.312981	218.8
[M+Na-2H]-	474.273796	205.8
[M]+	453.29858142	213.2
[M]-	453.29967858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.306406

210.5

[M+Na]+

476.288348

216.4

[M-H]-

452.291854

218.7

[M+NH4]+

471.332953

227.1

[M+K]+

492.262288

212.2

[M+H-H2O]+

436.296390

203.4

[M+HCOO]-

498.297331

223.4

[M+CH3COO]-

512.312981

218.8

[M+Na-2H]-

474.273796

205.8

[M]+

453.29858142

213.2

[M]-

453.29967858

213.2

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

Schembl7222376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe