CID 3052351

Brn 5680608

Structural Information

Molecular Formula
C25H29N5O7
SMILES
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)CC(=O)C4=CC=C(C=C4)OCC(CO)O)C(=O)O
InChI
InChI=1S/C25H29N5O7/c1-2-29-12-20(24(35)36)22(34)19-11-26-25(27-23(19)29)30-9-7-28(8-10-30)13-21(33)16-3-5-18(6-4-16)37-15-17(32)14-31/h3-6,11-12,17,31-32H,2,7-10,13-15H2,1H3,(H,35,36)
InChIKey
FNICRDZBUMUHHI-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]-2-oxoethyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.2067 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.21398 219.9
[M+Na]+ 534.19592 223.0
[M-H]- 510.19942 219.4
[M+NH4]+ 529.24052 217.0
[M+K]+ 550.16986 218.0
[M+H-H2O]+ 494.20396 207.1
[M+HCOO]- 556.20490 224.2
[M+CH3COO]- 570.22055 240.1
[M+Na-2H]- 532.18137 217.5
[M]+ 511.20615 219.7
[M]- 511.20725 219.7
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.