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 201.7
[M+Na]+ 451.17272 207.4
[M-H]- 427.17622 208.0
[M+NH4]+ 446.21732 212.7
[M+K]+ 467.14666 207.9
[M+H-H2O]+ 411.18076 196.1
[M+HCOO]- 473.18170 214.5
[M+CH3COO]- 487.19735 230.7
[M+Na-2H]- 449.15817 201.0
[M]+ 428.18295 210.5
[M]- 428.18405 210.5
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

patents stripe