CID 91820336

Desmethyl-dehydro-dechlorogriseofulvin

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

CC1=CC(=O)C=C([C@]12C(=O)C3=C(C=C(C=C3O2)OC)O)OC

InChI

InChI=1S/C16H14O6/c1-8-4-9(17)5-13(21-3)16(8)15(19)14-11(18)6-10(20-2)7-12(14)22-16/h4-7,18H,1-3H3/t16-/m0/s1

InChIKey

FDUZTVVNKDZMKG-INIZCTEOSA-N

Compound name

(2S)-4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 302.07904 Da
Monoisotopic Mass: 1.7
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]+	303.086316	162.0
[M+Na]+	325.068258	173.8
[M-H]-	301.071764	169.7
[M+NH4]+	320.112863	181.2
[M+K]+	341.042198	172.0
[M+H-H2O]+	285.076300	157.0
[M+HCOO]-	347.077241	182.4
[M+CH3COO]-	361.092891	202.3
[M+Na-2H]-	323.053706	166.5
[M]+	302.07849142	168.3
[M]-	302.07958858	168.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.