CID 479426

Chembl120821

Structural Information

Molecular Formula
C21H27N5O3
SMILES
COC1=CC(=CC(=C1OC)OC)N(CC#C)CC2CCC3=C(C2)C(=NC(=N3)N)N
InChI
InChI=1S/C21H27N5O3/c1-5-8-26(14-10-17(27-2)19(29-4)18(11-14)28-3)12-13-6-7-16-15(9-13)20(22)25-21(23)24-16/h1,10-11,13H,6-9,12H2,2-4H3,(H4,22,23,24,25)
InChIKey
GSNSXRQZCOZUTN-UHFFFAOYSA-N
Compound name
6-[(3,4,5-trimethoxy-N-prop-2-ynylanilino)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.2114 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.21868 196.4
[M+Na]+ 420.20062 203.8
[M-H]- 396.20412 198.1
[M+NH4]+ 415.24522 203.6
[M+K]+ 436.17456 198.4
[M+H-H2O]+ 380.20866 179.8
[M+HCOO]- 442.20960 209.3
[M+CH3COO]- 456.22525 238.4
[M+Na-2H]- 418.18607 195.4
[M]+ 397.21085 191.6
[M]- 397.21195 191.6
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

No patent data available for this compound.