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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	377.159476	185.0
[M+Na]+	399.141418	193.7
[M-H]-	375.144924	190.8
[M+NH4]+	394.186023	198.3
[M+K]+	415.115358	194.5
[M+H-H2O]+	359.149460	178.2
[M+HCOO]-	421.150401	198.5
[M+CH3COO]-	435.166051	220.2
[M+Na-2H]-	397.126866	188.3
[M]+	376.15165142	193.1
[M]-	376.15274858	193.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.