PubChemLite - 6-ethyl-5-[(2s)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine (C25H31N5O)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC3=C(CC[C@H](N3CCCOC)C4=CC=CC=C4)C=C2

InChI

InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1

InChIKey

UOYVKYJWAXJTTE-NRFANRHFSA-N

Compound name

6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2H-quinolin-7-yl]pyrimidine-2,4-diamine

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]+	418.26015	208.5
[M+Na]+	440.24209	214.5
[M-H]-	416.24559	213.5
[M+NH4]+	435.28669	214.5
[M+K]+	456.21603	206.4
[M+H-H2O]+	400.25013	195.5
[M+HCOO]-	462.25107	223.8
[M+CH3COO]-	476.26672	215.1
[M+Na-2H]-	438.22754	209.2
[M]+	417.25232	206.4
[M]-	417.25342	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.26015

208.5

[M+Na]+

440.24209

214.5

[M-H]-

416.24559

213.5

[M+NH4]+

435.28669

214.5

[M+K]+

456.21603

206.4

[M+H-H2O]+

400.25013

195.5

[M+HCOO]-

462.25107

223.8

[M+CH3COO]-

476.26672

215.1

[M+Na-2H]-

438.22754

209.2

[M]+

417.25232

206.4

[M]-

417.25342

206.4

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

6-ethyl-5-[(2s)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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