CID 46937168

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

Structural Information

Molecular Formula
C19H29N5O3
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

compound 2d structure
1
Annotation Hits

0
References

2
Patents

375.22705 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.234326 191.9
[M+Na]+ 398.216268 196.8
[M-H]- 374.219774 195.6
[M+NH4]+ 393.260873 201.2
[M+K]+ 414.190208 193.5
[M+H-H2O]+ 358.224310 181.7
[M+HCOO]- 420.225251 208.6
[M+CH3COO]- 434.240901 230.2
[M+Na-2H]- 396.201716 192.0
[M]+ 375.22650142 190.4
[M]- 375.22759858 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe