CID 5270967

Schembl7097929

Structural Information

Molecular Formula

C₂₁H₂₈O₅

SMILES

CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C(=C2C(CC)O)OC

InChI

InChI=1S/C21H28O5/c1-6-8-12-11-15(23)25-20-16(12)19-13(9-10-21(3,4)26-19)18(24-5)17(20)14(22)7-2/h11,14,22H,6-10H2,1-5H3

InChIKey

OSLKKQHNQKRWBS-UHFFFAOYSA-N

Compound name

6-(1-hydroxypropyl)-5-methoxy-2,2-dimethyl-10-propyl-3,4-dihydropyrano[2,3-f]chromen-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 360.19366 Da
Monoisotopic Mass: 3.8
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]+	361.200936	186.2
[M+Na]+	383.182878	194.9
[M-H]-	359.186384	191.8
[M+NH4]+	378.227483	200.5
[M+K]+	399.156818	193.8
[M+H-H2O]+	343.190920	179.1
[M+HCOO]-	405.191861	199.8
[M+CH3COO]-	419.207511	218.7
[M+Na-2H]-	381.168326	189.5
[M]+	360.19311142	192.9
[M]-	360.19420858	192.9

Literature stripe

literature stripe

Patent stripe

patents stripe