CID 5272813

(3r,4r)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OCO2)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C23H26O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1

InChIKey

AIIBKXWZZGYRAR-JKSUJKDBSA-N

Compound name

(3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 8
Patents: 430.16278 Da
Monoisotopic Mass: 3.7
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]+	431.17006	199.3
[M+Na]+	453.15200	207.0
[M-H]-	429.15550	212.7
[M+NH4]+	448.19660	209.9
[M+K]+	469.12594	208.5
[M+H-H2O]+	413.16004	193.6
[M+HCOO]-	475.16098	217.6
[M+CH3COO]-	489.17663	229.1
[M+Na-2H]-	451.13745	197.9
[M]+	430.16223	210.4
[M]-	430.16333	210.4

Literature stripe

Patent stripe