CID 56644482

1356331-63-9

Structural Information

Molecular Formula
C28H33N3O2
SMILES
CC1=CC=C(C=C1)C2=NC3=C(N=C2C4=CC=C(C=C4)C)N(CCC3)CCCCCCC(=O)O
InChI
InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33)
InChIKey
AYBWWXMNUCPFMW-UHFFFAOYSA-N
Compound name
7-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

443.25726 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.264536 215.7
[M+Na]+ 466.246478 220.1
[M-H]- 442.249984 219.3
[M+NH4]+ 461.291083 220.3
[M+K]+ 482.220418 211.8
[M+H-H2O]+ 426.254520 202.3
[M+HCOO]- 488.255461 226.8
[M+CH3COO]- 502.271111 221.1
[M+Na-2H]- 464.231926 214.4
[M]+ 443.25671142 215.2
[M]- 443.25780858 215.2
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