CID 15854

Margaspidin

Structural Information

Molecular Formula
C24H30O8
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O
InChI
InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3
InChIKey
QWRNQLIWXKNUNM-UHFFFAOYSA-N
Compound name
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

446.19406 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.201336 203.9
[M+Na]+ 469.183278 211.1
[M-H]- 445.186784 205.2
[M+NH4]+ 464.227883 210.7
[M+K]+ 485.157218 208.0
[M+H-H2O]+ 429.191320 196.6
[M+HCOO]- 491.192261 216.7
[M+CH3COO]- 505.207911 231.5
[M+Na-2H]- 467.168726 195.9
[M]+ 446.19351142 210.2
[M]- 446.19460858 210.2
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