108446-09-9 (C27H28N4O)

Structural Information

Molecular Formula

SMILES

CC1C(=NC2=C(C=C(C=C2C)C)C)N3C=NC=CC3C4=C(N1O)C5=CC=CC(=C5C=C4)C

InChI

InChI=1S/C27H28N4O/c1-16-13-18(3)25(19(4)14-16)29-27-20(5)31(32)26-22-8-6-7-17(2)21(22)9-10-23(26)24-11-12-28-15-30(24)27/h6-15,20,24,32H,1-5H3

InChIKey

NPVDGWOULOGVHH-UHFFFAOYSA-N

Compound name

10-hydroxy-9,16-dimethyl-N-(2,4,6-trimethylphenyl)-5,7,10-triazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),3,5,12,14,16,18-heptaen-8-imine

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]+	425.233596	214.5
[M+Na]+	447.215538	224.4
[M-H]-	423.219044	221.6
[M+NH4]+	442.260143	223.7
[M+K]+	463.189478	220.5
[M+H-H2O]+	407.223580	203.2
[M+HCOO]-	469.224521	227.4
[M+CH3COO]-	483.240171	222.2
[M+Na-2H]-	445.200986	215.7
[M]+	424.22577142	213.1
[M]-	424.22686858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.233596

214.5

[M+Na]+

447.215538

224.4

[M-H]-

423.219044

221.6

[M+NH4]+

442.260143

223.7

[M+K]+

463.189478

220.5

[M+H-H2O]+

407.223580

203.2

[M+HCOO]-

469.224521

227.4

[M+CH3COO]-

483.240171

222.2

[M+Na-2H]-

445.200986

215.7

[M]+

424.22577142

213.1

[M]-

424.22686858

213.1

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

108446-09-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe