CID 6442365

Su-740

Structural Information

Molecular Formula
C26H30O5
SMILES
CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(C)(C)C)OCC(=O)O)C
InChI
InChI=1S/C26H30O5/c1-18(2)14-15-30-21-11-12-22(24(16-21)31-17-25(28)29)23(27)13-8-19-6-9-20(10-7-19)26(3,4)5/h6-14,16H,15,17H2,1-5H3,(H,28,29)/b13-8+
InChIKey
ANQKJBMYDIXLBL-MDWZMJQESA-N
Compound name
2-[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-5-(3-methylbut-2-enoxy)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

422.20932 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21660 203.6
[M+Na]+ 445.19854 207.6
[M-H]- 421.20204 208.1
[M+NH4]+ 440.24314 212.8
[M+K]+ 461.17248 203.4
[M+H-H2O]+ 405.20658 195.3
[M+HCOO]- 467.20752 219.6
[M+CH3COO]- 481.22317 226.9
[M+Na-2H]- 443.18399 200.6
[M]+ 422.20877 208.0
[M]- 422.20987 208.0
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