CID 3039017

42055-69-6

Structural Information

Molecular Formula
C21H28N4O5
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC(=CC(=N2)N3CCCCCC3)CC(=O)NO
InChI
InChI=1S/C21H28N4O5/c1-28-16-10-14(11-17(29-2)20(16)30-3)21-22-15(13-19(26)24-27)12-18(23-21)25-8-6-4-5-7-9-25/h10-12,27H,4-9,13H2,1-3H3,(H,24,26)
InChIKey
ROYLSJONFLHCRR-UHFFFAOYSA-N
Compound name
2-[6-(azepan-1-yl)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-N-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.20596 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21324 199.9
[M+Na]+ 439.19518 203.1
[M-H]- 415.19868 205.1
[M+NH4]+ 434.23978 204.4
[M+K]+ 455.16912 205.5
[M+H-H2O]+ 399.20322 187.5
[M+HCOO]- 461.20416 214.1
[M+CH3COO]- 475.21981 225.8
[M+Na-2H]- 437.18063 199.3
[M]+ 416.20541 198.0
[M]- 416.20651 198.0
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.