CID 15959159

Chembl415017

Structural Information

Molecular Formula
C21H24N2O4
SMILES
COC1=CC(=CC(=C1OC)OC)CC2(C3=CC=CC=C3C4=NCCCN42)O
InChI
InChI=1S/C21H24N2O4/c1-25-17-11-14(12-18(26-2)19(17)27-3)13-21(24)16-8-5-4-7-15(16)20-22-9-6-10-23(20)21/h4-5,7-8,11-12,24H,6,9-10,13H2,1-3H3
InChIKey
LDLCQVOWBDOSGO-UHFFFAOYSA-N
Compound name
6-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

368.1736 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.7
[M+Na]+ 391.16282 197.2
[M-H]- 367.16632 193.4
[M+NH4]+ 386.20742 203.5
[M+K]+ 407.13676 192.5
[M+H-H2O]+ 351.17086 179.2
[M+HCOO]- 413.17180 204.4
[M+CH3COO]- 427.18745 198.4
[M+Na-2H]- 389.14827 191.4
[M]+ 368.17305 192.6
[M]- 368.17415 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.