CID 15668

Phloraspine

Structural Information

Molecular Formula
C23H28O8
SMILES
CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O
InChI
InChI=1S/C23H28O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,26-30H,5-9H2,1-4H3
InChIKey
ZMGUIBLJRFUNEX-UHFFFAOYSA-N
Compound name
1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

432.1784 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18568 200.1
[M+Na]+ 455.16762 206.9
[M-H]- 431.17112 201.2
[M+NH4]+ 450.21222 207.2
[M+K]+ 471.14156 203.8
[M+H-H2O]+ 415.17566 192.7
[M+HCOO]- 477.17660 213.3
[M+CH3COO]- 491.19225 227.1
[M+Na-2H]- 453.15307 193.3
[M]+ 432.17785 205.7
[M]- 432.17895 205.7
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

patents stripe