PubChemLite - 132411-88-2 (C27H26N4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=C(C=CC3=CC=CC=C32)C(=NC4=C1N=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H26N4/c1-30(2)18-9-19-31-26-22-13-7-6-10-20(22)15-16-23(26)25(21-11-4-3-5-12-21)29-24-14-8-17-28-27(24)31/h3-8,10-17H,9,18-19H2,1-2H3

InChIKey

PHIISZFJAMWANM-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-(10-phenyl-2,4,9-triazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),3(8),4,6,9,12,14,16,18-nonaen-2-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]+	407.22304	204.9
[M+Na]+	429.20498	212.5
[M-H]-	405.20848	212.1
[M+NH4]+	424.24958	214.2
[M+K]+	445.17892	208.4
[M+H-H2O]+	389.21302	193.0
[M+HCOO]-	451.21396	220.7
[M+CH3COO]-	465.22961	212.7
[M+Na-2H]-	427.19043	211.2
[M]+	406.21521	204.6
[M]-	406.21631	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22304

204.9

[M+Na]+

429.20498

212.5

[M-H]-

405.20848

212.1

[M+NH4]+

424.24958

214.2

[M+K]+

445.17892

208.4

[M+H-H2O]+

389.21302

193.0

[M+HCOO]-

451.21396

220.7

[M+CH3COO]-

465.22961

212.7

[M+Na-2H]-

427.19043

211.2

[M]+

406.21521

204.6

[M]-

406.21631

204.6

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

132411-88-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe