PubChemLite - Turisteron (C23H30O4S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@]4(C#C)O)C

InChI

InChI=1S/C23H30O4S/c1-5-23(24)13-11-21-20-8-6-16-14-17(27-28(25,26)15(2)3)7-9-18(16)19(20)10-12-22(21,23)4/h1,7,9,14-15,19-21,24H,6,8,10-13H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1

InChIKey

KPEUDULLQDHKAZ-VROINQGHSA-N

Compound name

[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] propane-2-sulfonate

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]+	403.19378	187.2
[M+Na]+	425.17572	195.5
[M+NH4]+	420.22032	193.9
[M+K]+	441.14966	183.6
[M-H]-	401.17922	179.8
[M+Na-2H]-	423.16117	187.4
[M]+	402.18595	186.2
[M]-	402.18705	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.19378

187.2

[M+Na]+

425.17572

195.5

[M+NH4]+

420.22032

193.9

[M+K]+

441.14966

183.6

[M-H]-

401.17922

179.8

[M+Na-2H]-

423.16117

187.4

[M]+

402.18595

186.2

[M]-

402.18705

186.2

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

Turisteron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe