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

64
Patents

443.25726 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.26454 215.7
[M+Na]+ 466.24648 220.1
[M-H]- 442.24998 219.3
[M+NH4]+ 461.29108 220.3
[M+K]+ 482.22042 211.8
[M+H-H2O]+ 426.25452 202.3
[M+HCOO]- 488.25546 226.8
[M+CH3COO]- 502.27111 221.1
[M+Na-2H]- 464.23193 214.4
[M]+ 443.25671 215.2
[M]- 443.25781 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