CID 38355905

Chebi:139459

Structural Information

Molecular Formula
C21H24O5
SMILES
C/C(=C\COC1=CC=C(C=C1)CCC2=CC3=C(C(=C2)OC)OCO3)/CO
InChI
InChI=1S/C21H24O5/c1-15(13-22)9-10-24-18-7-5-16(6-8-18)3-4-17-11-19(23-2)21-20(12-17)25-14-26-21/h5-9,11-12,22H,3-4,10,13-14H2,1-2H3/b15-9+
InChIKey
SJLGMDBWJJNQEB-OQLLNIDSSA-N
Compound name
(E)-4-[4-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-2-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.16238 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.169656 186.4
[M+Na]+ 379.151598 192.3
[M-H]- 355.155104 193.6
[M+NH4]+ 374.196203 198.6
[M+K]+ 395.125538 190.6
[M+H-H2O]+ 339.159640 179.1
[M+HCOO]- 401.160581 204.3
[M+CH3COO]- 415.176231 211.9
[M+Na-2H]- 377.137046 188.0
[M]+ 356.16183142 192.3
[M]- 356.16292858 192.3
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.