CID 6438358

Ono-4057

Structural Information

Molecular Formula
C27H34O7
SMILES
COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChIKey
JOPSSWGWLCLPPF-RUDMXATFSA-N
Compound name
5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

1941
Patents

470.23044 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.23772 216.9
[M+Na]+ 493.21966 226.1
[M+NH4]+ 488.26426 219.4
[M+K]+ 509.19360 219.8
[M-H]- 469.22316 216.9
[M+Na-2H]- 491.20511 219.2
[M]+ 470.22989 217.8
[M]- 470.23099 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe