PubChemLite - 85008-93-1 (C27H27N3O)

Structural Information

Molecular Formula

SMILES

CC(CN1C2=CC=CC=C2C3=C(C4=CC=CC=C41)ON=C3C5=CC=CC=C5)CN(C)C

InChI

InChI=1S/C27H27N3O/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30/h4-16,19H,17-18H2,1-3H3

InChIKey

OMRDTOVRBLZMQO-UHFFFAOYSA-N

Compound name

N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)propan-1-amine

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]+	410.22270	204.0
[M+Na]+	432.20464	211.2
[M-H]-	408.20814	213.8
[M+NH4]+	427.24924	215.2
[M+K]+	448.17858	209.3
[M+H-H2O]+	392.21268	194.7
[M+HCOO]-	454.21362	220.6
[M+CH3COO]-	468.22927	212.9
[M+Na-2H]-	430.19009	206.5
[M]+	409.21487	205.6
[M]-	409.21597	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.22270

204.0

[M+Na]+

432.20464

211.2

[M-H]-

408.20814

213.8

[M+NH4]+

427.24924

215.2

[M+K]+

448.17858

209.3

[M+H-H2O]+

392.21268

194.7

[M+HCOO]-

454.21362

220.6

[M+CH3COO]-

468.22927

212.9

[M+Na-2H]-

430.19009

206.5

[M]+

409.21487

205.6

[M]-

409.21597

205.6

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

85008-93-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe