PubChemLite - Ec 700-396-1 (C23H36O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]23CCC(=O)[C@@H]2[C@]1([C@H](C[C@]([C@@H]([C@H]3C)O)(C)C=C)OC(=O)COS(=O)(=O)C)C

InChI

InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14-,15-,17+,19-,20-,21+,22-,23-/m1/s1

InChIKey

IKVZCNHNKCXZHZ-VIRBKFQOSA-N

Compound name

[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate

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]+	457.22545	209.6
[M+Na]+	479.20739	213.3
[M-H]-	455.21089	210.5
[M+NH4]+	474.25199	217.3
[M+K]+	495.18133	212.5
[M+H-H2O]+	439.21543	206.8
[M+HCOO]-	501.21637	210.6
[M+CH3COO]-	515.23202	242.4
[M+Na-2H]-	477.19284	204.3
[M]+	456.21762	210.7
[M]-	456.21872	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22545

209.6

[M+Na]+

479.20739

213.3

[M-H]-

455.21089

210.5

[M+NH4]+

474.25199

217.3

[M+K]+

495.18133

212.5

[M+H-H2O]+

439.21543

206.8

[M+HCOO]-

501.21637

210.6

[M+CH3COO]-

515.23202

242.4

[M+Na-2H]-

477.19284

204.3

[M]+

456.21762

210.7

[M]-

456.21872

210.7

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

Ec 700-396-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe