84298-42-0 (C27H35N3O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=C(CCCN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C4=CC=CC=C41

InChI

InChI=1S/C27H35N3O4/c1-28(2)13-9-15-30-22-12-7-6-10-20(22)21-11-8-14-29(18-23(21)30)27(31)19-16-24(32-3)26(34-5)25(17-19)33-4/h6-7,10,12,16-17H,8-9,11,13-15,18H2,1-5H3

InChIKey

FSCLEPOFVGESAA-UHFFFAOYSA-N

Compound name

[10-[3-(dimethylamino)propyl]-1,3,4,5-tetrahydroazepino[3,4-b]indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

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]+	466.270036	216.4
[M+Na]+	488.251978	221.9
[M-H]-	464.255484	224.8
[M+NH4]+	483.296583	226.0
[M+K]+	504.225918	222.7
[M+H-H2O]+	448.260020	206.7
[M+HCOO]-	510.260961	233.3
[M+CH3COO]-	524.276611	242.4
[M+Na-2H]-	486.237426	214.4
[M]+	465.26221142	221.3
[M]-	465.26330858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.270036

216.4

[M+Na]+

488.251978

221.9

[M-H]-

464.255484

224.8

[M+NH4]+

483.296583

226.0

[M+K]+

504.225918

222.7

[M+H-H2O]+

448.260020

206.7

[M+HCOO]-

510.260961

233.3

[M+CH3COO]-

524.276611

242.4

[M+Na-2H]-

486.237426

214.4

[M]+

465.26221142

221.3

[M]-

465.26330858

221.3

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

84298-42-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe