CID 6449429

121661-24-3

Structural Information

Molecular Formula
C26H29NO4
SMILES
CC1=CC2=C(C=C1)C(=C(C(=N2)C(C)C)/C=C/C(CC(CC(=O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C26H29NO4/c1-16(2)26-22(12-10-19(28)14-20(29)15-24(30)31)25(18-7-5-4-6-8-18)21-11-9-17(3)13-23(21)27-26/h4-13,16,19-20,28-29H,14-15H2,1-3H3,(H,30,31)/b12-10+
InChIKey
CVXNQMWNIPWXNU-ZRDIBKRKSA-N
Compound name
(E)-3,5-dihydroxy-7-(7-methyl-4-phenyl-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]+ 420.21694 204.3
[M+Na]+ 442.19888 207.9
[M-H]- 418.20238 205.7
[M+NH4]+ 437.24348 211.5
[M+K]+ 458.17282 202.2
[M+H-H2O]+ 402.20692 195.2
[M+HCOO]- 464.20786 215.3
[M+CH3COO]- 478.22351 225.5
[M+Na-2H]- 440.18433 200.5
[M]+ 419.20911 204.4
[M]- 419.21021 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.