Ns00117688 (C14H18Br2O8)

Structural Information

Molecular Formula

SMILES

CC1(C(C1C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C=C(Br)Br)C

InChI

InChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1

InChIKey

STYWOSKAMYSBSP-VVRSNZIZSA-N

Compound name

(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	472.944106	175.1
[M+Na]+	494.926048	183.5
[M-H]-	470.929554	180.3
[M+NH4]+	489.970653	183.2
[M+K]+	510.899988	168.3
[M+H-H2O]+	454.934090	182.3
[M+HCOO]-	516.935031	180.1
[M+CH3COO]-	530.950681	223.5
[M+Na-2H]-	492.911496	174.1
[M]+	471.93628142	208.9
[M]-	471.93737858	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.944106

175.1

[M+Na]+

494.926048

183.5

[M-H]-

470.929554

180.3

[M+NH4]+

489.970653

183.2

[M+K]+

510.899988

168.3

[M+H-H2O]+

454.934090

182.3

[M+HCOO]-

516.935031

180.1

[M+CH3COO]-

530.950681

223.5

[M+Na-2H]-

492.911496

174.1

[M]+

471.93628142

208.9

[M]-

471.93737858

208.9

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

Ns00117688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe