CID 157953

Triphasiol

Structural Information

Molecular Formula

C₁₉H₂₄O₆

SMILES

CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)O)O

InChI

InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3

InChIKey

DMSHDRKZHASQRO-UHFFFAOYSA-N

Compound name

7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 348.1573 Da
Monoisotopic Mass: 1.9
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]+	349.164576	180.1
[M+Na]+	371.146518	185.9
[M-H]-	347.150024	182.4
[M+NH4]+	366.191123	191.6
[M+K]+	387.120458	185.1
[M+H-H2O]+	331.154560	173.7
[M+HCOO]-	393.155501	194.1
[M+CH3COO]-	407.171151	211.9
[M+Na-2H]-	369.131966	181.9
[M]+	348.15675142	185.4
[M]-	348.15784858	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe