CID 14213973

Trans-grandmarin isovalerate

Structural Information

Molecular Formula
C20H24O7
SMILES
CC(C)CC(=O)OC1C(C2=C3C(=C(C=C2OC1(C)C)OC)C=CC(=O)O3)O
InChI
InChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3
InChIKey
KULKFALUVSLOHX-UHFFFAOYSA-N
Compound name
(10-hydroxy-5-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1522 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15948 185.1
[M+Na]+ 399.14142 197.4
[M+NH4]+ 394.18602 192.0
[M+K]+ 415.11536 191.6
[M-H]- 375.14492 188.2
[M+Na-2H]- 397.12687 187.0
[M]+ 376.15165 187.8
[M]- 376.15275 187.8
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

No patent data available for this compound.