PubChemLite - (2r,6s)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine (C19H29N5O3)

Structural Information

Molecular Formula

SMILES

CN(C[C@H]1CCC2=C(C1)C(=N[C@@H](N2)N)N)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1

InChIKey

JJWPLCQODKLEHY-JEOXALJRSA-N

Compound name

(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-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]+	376.23433	191.9
[M+Na]+	398.21627	196.8
[M-H]-	374.21977	195.6
[M+NH4]+	393.26087	201.2
[M+K]+	414.19021	193.5
[M+H-H2O]+	358.22431	181.7
[M+HCOO]-	420.22525	208.6
[M+CH3COO]-	434.24090	230.2
[M+Na-2H]-	396.20172	192.0
[M]+	375.22650	190.4
[M]-	375.22760	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.23433

191.9

[M+Na]+

398.21627

196.8

[M-H]-

374.21977

195.6

[M+NH4]+

393.26087

201.2

[M+K]+

414.19021

193.5

[M+H-H2O]+

358.22431

181.7

[M+HCOO]-

420.22525

208.6

[M+CH3COO]-

434.24090

230.2

[M+Na-2H]-

396.20172

192.0

[M]+

375.22650

190.4

[M]-

375.22760

190.4

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

(2r,6s)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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