CID 6603901

7rv682z3fq

Structural Information

Molecular Formula
C22H26O7
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKey
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Compound name
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

110
References

164
Patents

402.16785 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 194.4
[M+Na]+ 425.15707 199.1
[M-H]- 401.16057 197.9
[M+NH4]+ 420.20167 203.5
[M+K]+ 441.13101 196.5
[M+H-H2O]+ 385.16511 185.4
[M+HCOO]- 447.16605 212.6
[M+CH3COO]- 461.18170 220.6
[M+Na-2H]- 423.14252 192.5
[M]+ 402.16730 201.4
[M]- 402.16840 201.4
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