PubChemLite - [(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-(trifluoromethylsulfonyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate (C22H29F3O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4OS(=O)(=O)C(F)(F)F)C)C

InChI

InChI=1S/C22H29F3O5S/c1-13(26)29-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(21(17,3)11-9-18(16)20)30-31(27,28)22(23,24)25/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1

InChIKey

MCIVSCZCJRGEJR-ZKHIMWLXSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethylsulfonyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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]+	463.17608	206.1
[M+Na]+	485.15802	211.6
[M-H]-	461.16152	205.8
[M+NH4]+	480.20262	223.4
[M+K]+	501.13196	207.9
[M+H-H2O]+	445.16606	199.5
[M+HCOO]-	507.16700	206.5
[M+CH3COO]-	521.18265	229.2
[M+Na-2H]-	483.14347	207.9
[M]+	462.16825	204.5
[M]-	462.16935	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.17608

206.1

[M+Na]+

485.15802

211.6

[M-H]-

461.16152

205.8

[M+NH4]+

480.20262

223.4

[M+K]+

501.13196

207.9

[M+H-H2O]+

445.16606

199.5

[M+HCOO]-

507.16700

206.5

[M+CH3COO]-

521.18265

229.2

[M+Na-2H]-

483.14347

207.9

[M]+

462.16825

204.5

[M]-

462.16935

204.5

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

[(3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-(trifluoromethylsulfonyloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe