CID 479104

5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C20H27N5O3
SMILES
COC1=CC(=CC(=C1)N2C3CCC2CC(C3)OCC4=CN=C(N=C4N)N)OC
InChI
InChI=1S/C20H27N5O3/c1-26-16-7-15(8-17(9-16)27-2)25-13-3-4-14(25)6-18(5-13)28-11-12-10-23-20(22)24-19(12)21/h7-10,13-14,18H,3-6,11H2,1-2H3,(H4,21,22,23,24)
InChIKey
KQUNYGSJPNNXGN-UHFFFAOYSA-N
Compound name
5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.2114 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21868 192.3
[M+Na]+ 408.20062 198.2
[M-H]- 384.20412 196.6
[M+NH4]+ 403.24522 202.2
[M+K]+ 424.17456 193.4
[M+H-H2O]+ 368.20866 181.6
[M+HCOO]- 430.20960 207.8
[M+CH3COO]- 444.22525 200.3
[M+Na-2H]- 406.18607 192.3
[M]+ 385.21085 191.7
[M]- 385.21195 191.7
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.