PubChemLite - 90358-81-9 (C27H29N3O)

Structural Information

Molecular Formula

SMILES

CC(CN1C2=CC=CC=C2C3C(C4=CC=CC=C41)ON=C3C5=CC=CC=C5)CN(C)C

InChI

InChI=1S/C27H29N3O/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/h4-16,19,25,27H,17-18H2,1-3H3

InChIKey

LNJBBZFDTXABQV-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),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]+	412.23833	204.2
[M+Na]+	434.22027	210.3
[M-H]-	410.22377	213.6
[M+NH4]+	429.26487	215.2
[M+K]+	450.19421	208.5
[M+H-H2O]+	394.22831	194.7
[M+HCOO]-	456.22925	219.4
[M+CH3COO]-	470.24490	212.6
[M+Na-2H]-	432.20572	205.7
[M]+	411.23050	204.4
[M]-	411.23160	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.23833

204.2

[M+Na]+

434.22027

210.3

[M-H]-

410.22377

213.6

[M+NH4]+

429.26487

215.2

[M+K]+

450.19421

208.5

[M+H-H2O]+

394.22831

194.7

[M+HCOO]-

456.22925

219.4

[M+CH3COO]-

470.24490

212.6

[M+Na-2H]-

432.20572

205.7

[M]+

411.23050

204.4

[M]-

411.23160

204.4

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

90358-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe