CID 118753119

Dpa-714 metabolite m6a

Structural Information

Molecular Formula
C22H27FN4O4
SMILES
CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OCCF)CO)CO
InChI
InChI=1S/C22H27FN4O4/c1-3-26(4-2)20(30)12-19-21(15-5-7-18(8-6-15)31-10-9-23)25-27-17(14-29)11-16(13-28)24-22(19)27/h5-8,11,28-29H,3-4,9-10,12-14H2,1-2H3
InChIKey
LHPXGUQPDQIIDB-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-5,7-bis(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.20163 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20891 203.7
[M+Na]+ 453.19085 211.1
[M-H]- 429.19435 205.5
[M+NH4]+ 448.23545 211.5
[M+K]+ 469.16479 206.1
[M+H-H2O]+ 413.19889 192.4
[M+HCOO]- 475.19983 220.6
[M+CH3COO]- 489.21548 230.8
[M+Na-2H]- 451.17630 202.9
[M]+ 430.20108 210.0
[M]- 430.20218 210.0
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.