PubChemLite - Chj 1 (C21H22Cl2O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H]2[C@H](COC(O2)C3=CC=C(C=C3)Cl)OC(O1)C4=CC=C(C=C4)Cl)[C@@H](CO)O

InChI

InChI=1S/C21H22Cl2O6/c1-21(17(25)10-24)18-16(27-20(29-21)13-4-8-15(23)9-5-13)11-26-19(28-18)12-2-6-14(22)7-3-12/h2-9,16-20,24-25H,10-11H2,1H3/t16-,17+,18+,19?,20?,21+/m0/s1

InChIKey

YULFFYZCWUUTNC-YWPNNVDBSA-N

Compound name

(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)-4-methyl-8,8a-dihydro-4aH-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

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]+	441.08663	201.6
[M+Na]+	463.06857	208.2
[M-H]-	439.07207	210.9
[M+NH4]+	458.11317	208.4
[M+K]+	479.04251	207.7
[M+H-H2O]+	423.07661	194.3
[M+HCOO]-	485.07755	201.3
[M+CH3COO]-	499.09320	209.5
[M+Na-2H]-	461.05402	203.4
[M]+	440.07880	205.5
[M]-	440.07990	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08663

201.6

[M+Na]+

463.06857

208.2

[M-H]-

439.07207

210.9

[M+NH4]+

458.11317

208.4

[M+K]+

479.04251

207.7

[M+H-H2O]+

423.07661

194.3

[M+HCOO]-

485.07755

201.3

[M+CH3COO]-

499.09320

209.5

[M+Na-2H]-

461.05402

203.4

[M]+

440.07880

205.5

[M]-

440.07990

205.5

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

Chj 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe