CID 5319329

Melafolone

Structural Information

Molecular Formula
C22H24O7
SMILES
CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
InChI
InChI=1S/C22H24O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h6-13,24-25H,5H2,1-4H3/b12-11+
InChIKey
BICSVVFMOSJUCU-VAWYXSNFSA-N
Compound name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1522 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15948 192.4
[M+Na]+ 423.14142 198.2
[M-H]- 399.14492 196.5
[M+NH4]+ 418.18602 202.0
[M+K]+ 439.11536 195.8
[M+H-H2O]+ 383.14946 184.1
[M+HCOO]- 445.15040 209.8
[M+CH3COO]- 459.16605 221.1
[M+Na-2H]- 421.12687 188.7
[M]+ 400.15165 198.5
[M]- 400.15275 198.5
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.