PubChemLite - Schembl14656727 (C29H29F3O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(C=C1)[C@H]2C[C@]3([C@@H](CC[C@]3(C#CC(F)(F)F)O)[C@H]4C2=C5CCC(=O)C=C5CC4)C

InChI

InChI=1S/C29H29F3O3/c1-17(33)18-3-5-19(6-4-18)24-16-27(2)25(11-12-28(27,35)13-14-29(30,31)32)23-9-7-20-15-21(34)8-10-22(20)26(23)24/h3-6,15,23-25,35H,7-12,16H2,1-2H3/t23-,24+,25-,27-,28+/m0/s1

InChIKey

PBOYEGPKOBYDAP-YTFMROOWSA-N

Compound name

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	483.21416	223.8
[M+Na]+	505.19610	234.4
[M-H]-	481.19960	224.4
[M+NH4]+	500.24070	237.5
[M+K]+	521.17004	218.8
[M+H-H2O]+	465.20414	208.7
[M+HCOO]-	527.20508	223.8
[M+CH3COO]-	541.22073	227.8
[M+Na-2H]-	503.18155	218.8
[M]+	482.20633	210.6
[M]-	482.20743	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21416

223.8

[M+Na]+

505.19610

234.4

[M-H]-

481.19960

224.4

[M+NH4]+

500.24070

237.5

[M+K]+

521.17004

218.8

[M+H-H2O]+

465.20414

208.7

[M+HCOO]-

527.20508

223.8

[M+CH3COO]-

541.22073

227.8

[M+Na-2H]-

503.18155

218.8

[M]+

482.20633

210.6

[M]-

482.20743

210.6

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

Schembl14656727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe