CID 56776263

3'-(1''-(3-methylbutanoyl))-angeloyl vaginidiol

Structural Information

Molecular Formula
C24H28O7
SMILES
C/C=C(/C)\C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C
InChI
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7-
InChIKey
HQKAYCHMYMSSEQ-AUWJEWJLSA-N
Compound name
[8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

428.1835 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19078 197.6
[M+Na]+ 451.17272 206.5
[M+NH4]+ 446.21732 201.4
[M+K]+ 467.14666 206.1
[M-H]- 427.17622 198.6
[M+Na-2H]- 449.15817 196.2
[M]+ 428.18295 198.9
[M]- 428.18405 198.9
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