PubChemLite - (+)-danicalipin a (C22H40Cl6O8S2)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@H]([C@H]([C@H]([C@@H](C[C@H](CCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)Cl)Cl)OS(=O)(=O)O)Cl)Cl

InChI

InChI=1S/C22H40Cl6O8S2/c1-2-3-4-10-13-18(24)20(26)21(36-38(32,33)34)19(25)15-17(23)12-9-7-5-6-8-11-14-22(27,28)16-35-37(29,30)31/h17-21H,2-16H2,1H3,(H,29,30,31)(H,32,33,34)/t17-,18+,19+,20+,21-/m0/s1

InChIKey

PWBCODFOAWWVMF-QSUVIHHLSA-N

Compound name

[(7R,8S,9S,10R,12S)-7,8,10,12,21,21-hexachloro-22-sulfooxydocosan-9-yl] hydrogen sulfate

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]+	707.03688	226.2
[M+Na]+	729.01882	229.2
[M-H]-	705.02232	227.2
[M+NH4]+	724.06342	236.4
[M+K]+	744.99276	235.1
[M+H-H2O]+	689.02686	219.3
[M+HCOO]-	751.02780	230.3
[M+CH3COO]-	765.04345	253.2
[M+Na-2H]-	727.00427	212.6
[M]+	706.02905	245.6
[M]-	706.03015	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.03688

226.2

[M+Na]+

729.01882

229.2

[M-H]-

705.02232

227.2

[M+NH4]+

724.06342

236.4

[M+K]+

744.99276

235.1

[M+H-H2O]+

689.02686

219.3

[M+HCOO]-

751.02780

230.3

[M+CH3COO]-

765.04345

253.2

[M+Na-2H]-

727.00427

212.6

[M]+

706.02905

245.6

[M]-

706.03015

245.6

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

(+)-danicalipin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe