CID 85362420

Lua43093

Structural Information

Molecular Formula

C₁₇H₂₂O₇

SMILES

CC1COC(=O)C2C1C3(CC=C(C(=O)C3OC(=O)C)C)C(O2)(C)O

InChI

InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3

InChIKey

RFOIMKJJHPMORA-UHFFFAOYSA-N

Compound name

(2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 338.13657 Da
Monoisotopic Mass: 1.1
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]+	339.143846	170.7
[M+Na]+	361.125788	179.1
[M-H]-	337.129294	177.4
[M+NH4]+	356.170393	188.7
[M+K]+	377.099728	179.4
[M+H-H2O]+	321.133830	167.4
[M+HCOO]-	383.134771	183.1
[M+CH3COO]-	397.150421	209.1
[M+Na-2H]-	359.111236	172.8
[M]+	338.13602142	172.9
[M]-	338.13711858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.