Ntc-801 (C24H28N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=CC3=C(C=C12)OC(C(C3NCCC4=CC=CC=C4)O)(C)C)CO

InChI

InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3

InChIKey

ZZUSANGEAUESFL-UHFFFAOYSA-N

Compound name

7-(hydroxymethyl)-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol

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]+	393.217276	198.6
[M+Na]+	415.199218	206.0
[M-H]-	391.202724	203.5
[M+NH4]+	410.243823	209.9
[M+K]+	431.173158	200.7
[M+H-H2O]+	375.207260	188.5
[M+HCOO]-	437.208201	212.0
[M+CH3COO]-	451.223851	206.8
[M+Na-2H]-	413.184666	202.4
[M]+	392.20945142	199.4
[M]-	392.21054858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.217276

198.6

[M+Na]+

415.199218

206.0

[M-H]-

391.202724

203.5

[M+NH4]+

410.243823

209.9

[M+K]+

431.173158

200.7

[M+H-H2O]+

375.207260

188.5

[M+HCOO]-

437.208201

212.0

[M+CH3COO]-

451.223851

206.8

[M+Na-2H]-

413.184666

202.4

[M]+

392.20945142

199.4

[M]-

392.21054858

199.4

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

Ntc-801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe