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]+ 431.208906 203.7
[M+Na]+ 453.190848 211.1
[M-H]- 429.194354 205.5
[M+NH4]+ 448.235453 211.5
[M+K]+ 469.164788 206.1
[M+H-H2O]+ 413.198890 192.4
[M+HCOO]- 475.199831 220.6
[M+CH3COO]- 489.215481 230.8
[M+Na-2H]- 451.176296 202.9
[M]+ 430.20108142 210.0
[M]- 430.20217858 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.