CID 44257509

49594-01-6

Structural Information

Molecular Formula

C₂₁H₂₂O₄

SMILES

CC1(C=CC2=C(O1)C=CC(=C2OC)C3CC4=C(C=C(C=C4)O)OC3)C

InChI

InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3

InChIKey

CSEWDTXNCZLZIW-UHFFFAOYSA-N

Compound name

3-(5-methoxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromen-7-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 338.1518 Da
Monoisotopic Mass: 4.2
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]+	339.159076	180.5
[M+Na]+	361.141018	188.9
[M-H]-	337.144524	189.1
[M+NH4]+	356.185623	194.9
[M+K]+	377.114958	186.9
[M+H-H2O]+	321.149060	171.7
[M+HCOO]-	383.150001	194.8
[M+CH3COO]-	397.165651	191.3
[M+Na-2H]-	359.126466	186.2
[M]+	338.15125142	182.5
[M]-	338.15234858	182.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe