CID 121269147

1903010-39-8

Structural Information

Molecular Formula
C25H23N7O5
SMILES
COC1=CC(=C(C=C1NC2=NC=CC(=N2)N3C=C(C(=N3)C4=CC=CC=C4)C=O)[N+](=O)[O-])N5CCOCC5
InChI
InChI=1S/C25H23N7O5/c1-36-22-14-20(30-9-11-37-12-10-30)21(32(34)35)13-19(22)27-25-26-8-7-23(28-25)31-15-18(16-33)24(29-31)17-5-3-2-4-6-17/h2-8,13-16H,9-12H2,1H3,(H,26,27,28)
InChIKey
GOZZBVSFYMEUEJ-UHFFFAOYSA-N
Compound name
1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

501.17606 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.18334 215.7
[M+Na]+ 524.16528 230.9
[M+NH4]+ 519.20988 219.1
[M+K]+ 540.13922 229.1
[M-H]- 500.16878 224.9
[M+Na-2H]- 522.15073 224.8
[M]+ 501.17551 220.1
[M]- 501.17661 220.1
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

patents stripe