PubChemLite - (3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (C20H20F2O4)

Structural Information

Molecular Formula

SMILES

COCC1=C2C(=CC(=C1)O)[C@@H]3CC(C[C@@H]3[C@@H](O2)C4=CC=C(C=C4)O)(F)F

InChI

InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1

InChIKey

GPFRMIHXGMVMGF-BZSNNMDCSA-N

Compound name

(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

Related CIDs

2D Structure

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]+	363.14025	183.0
[M+Na]+	385.12219	192.2
[M-H]-	361.12569	187.4
[M+NH4]+	380.16679	199.2
[M+K]+	401.09613	187.3
[M+H-H2O]+	345.13023	174.7
[M+HCOO]-	407.13117	195.7
[M+CH3COO]-	421.14682	192.9
[M+Na-2H]-	383.10764	183.9
[M]+	362.13242	181.6
[M]-	362.13352	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14025

183.0

[M+Na]+

385.12219

192.2

[M-H]-

361.12569

187.4

[M+NH4]+

380.16679

199.2

[M+K]+

401.09613

187.3

[M+H-H2O]+

345.13023

174.7

[M+HCOO]-

407.13117

195.7

[M+CH3COO]-

421.14682

192.9

[M+Na-2H]-

383.10764

183.9

[M]+

362.13242

181.6

[M]-

362.13352

181.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe