PubChemLite - 90358-78-4 (C26H27N3O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=CC=CC=C2C3C(C4=CC=CC=C41)ON=C3C5=CC=CC=C5

InChI

InChI=1S/C26H27N3O/c1-28(2)17-10-18-29-22-15-8-6-13-20(22)24-25(19-11-4-3-5-12-19)27-30-26(24)21-14-7-9-16-23(21)29/h3-9,11-16,24,26H,10,17-18H2,1-2H3

InChIKey

LLYDLXWFEYCRIB-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-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]+	398.22270	200.2
[M+Na]+	420.20464	207.1
[M-H]-	396.20814	209.7
[M+NH4]+	415.24924	211.8
[M+K]+	436.17858	204.8
[M+H-H2O]+	380.21268	190.6
[M+HCOO]-	442.21362	216.7
[M+CH3COO]-	456.22927	209.1
[M+Na-2H]-	418.19009	203.1
[M]+	397.21487	200.6
[M]-	397.21597	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.22270

200.2

[M+Na]+

420.20464

207.1

[M-H]-

396.20814

209.7

[M+NH4]+

415.24924

211.8

[M+K]+

436.17858

204.8

[M+H-H2O]+

380.21268

190.6

[M+HCOO]-

442.21362

216.7

[M+CH3COO]-

456.22927

209.1

[M+Na-2H]-

418.19009

203.1

[M]+

397.21487

200.6

[M]-

397.21597

200.6

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

90358-78-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe