CID 6449431

121661-26-5

Structural Information

Molecular Formula
C26H29NO4
SMILES
CC1=CC=C(C=C1)C2=C(C(=NC3=CC=CC=C32)C(C)C)/C=C/C(CC(CC(=O)O)O)O
InChI
InChI=1S/C26H29NO4/c1-16(2)26-22(13-12-19(28)14-20(29)15-24(30)31)25(18-10-8-17(3)9-11-18)21-6-4-5-7-23(21)27-26/h4-13,16,19-20,28-29H,14-15H2,1-3H3,(H,30,31)/b13-12+
InChIKey
PMFNRTHZOXMZDQ-OUKQBFOZSA-N
Compound name
(E)-3,5-dihydroxy-7-[4-(4-methylphenyl)-2-propan-2-ylquinolin-3-yl]hept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.20966 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.216936 204.3
[M+Na]+ 442.198878 207.9
[M-H]- 418.202384 205.7
[M+NH4]+ 437.243483 211.5
[M+K]+ 458.172818 202.2
[M+H-H2O]+ 402.206920 195.2
[M+HCOO]- 464.207861 215.3
[M+CH3COO]- 478.223511 225.5
[M+Na-2H]- 440.184326 200.5
[M]+ 419.20911142 204.4
[M]- 419.21020858 204.4
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.