PubChemLite - Trans-dehydroandrosterone, trifluoroacetate (C21H27F3O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(F)(F)F)C

InChI

InChI=1S/C21H27F3O3/c1-19-9-7-13(27-18(26)21(22,23)24)11-12(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,13-16H,4-11H2,1-2H3/t13-,14-,15-,16-,19-,20-/m0/s1

InChIKey

DDDJCSCTQYHRFY-IGVQRDAMSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

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]+	385.19850	193.4
[M+Na]+	407.18044	199.1
[M-H]-	383.18394	193.7
[M+NH4]+	402.22504	213.6
[M+K]+	423.15438	193.5
[M+H-H2O]+	367.18848	185.2
[M+HCOO]-	429.18942	198.4
[M+CH3COO]-	443.20507	219.1
[M+Na-2H]-	405.16589	192.2
[M]+	384.19067	184.7
[M]-	384.19177	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.19850

193.4

[M+Na]+

407.18044

199.1

[M-H]-

383.18394

193.7

[M+NH4]+

402.22504

213.6

[M+K]+

423.15438

193.5

[M+H-H2O]+

367.18848

185.2

[M+HCOO]-

429.18942

198.4

[M+CH3COO]-

443.20507

219.1

[M+Na-2H]-

405.16589

192.2

[M]+

384.19067

184.7

[M]-

384.19177

184.7

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

Trans-dehydroandrosterone, trifluoroacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe