CID 16724467

(2e)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methylidene}-3-methylbutanoic acid

Structural Information

Molecular Formula
C17H24O5
SMILES
CC(C)/C(=C\C1=CC(=C(C=C1)OC)OCCCOC)/C(=O)O
InChI
InChI=1S/C17H24O5/c1-12(2)14(17(18)19)10-13-6-7-15(21-4)16(11-13)22-9-5-8-20-3/h6-7,10-12H,5,8-9H2,1-4H3,(H,18,19)/b14-10+
InChIKey
VPJJDEYLAURBLW-GXDHUFHOSA-N
Compound name
(2E)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methylidene]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

308.16238 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16966 173.2
[M+Na]+ 331.15160 178.1
[M-H]- 307.15510 174.8
[M+NH4]+ 326.19620 187.3
[M+K]+ 347.12554 176.6
[M+H-H2O]+ 291.15964 166.3
[M+HCOO]- 353.16058 192.1
[M+CH3COO]- 367.17623 205.6
[M+Na-2H]- 329.13705 171.8
[M]+ 308.16183 178.8
[M]- 308.16293 178.8
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