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 185.0
[M+Na]+ 399.14142 193.7
[M-H]- 375.14492 190.8
[M+NH4]+ 394.18602 198.3
[M+K]+ 415.11536 194.5
[M+H-H2O]+ 359.14946 178.2
[M+HCOO]- 421.15040 198.5
[M+CH3COO]- 435.16605 220.2
[M+Na-2H]- 397.12687 188.3
[M]+ 376.15165 193.1
[M]- 376.15275 193.1
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.