PubChemLite - (5s,8r,9s,10s,13r,14s,17s)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3h-cyclopenta[a]phenanthren-3-one (C27H36F2O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CCOCC5=CC(=CC(=C5)F)F

InChI

InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey

AJODXHGZHBERGJ-JLYQOUBASA-N

Compound name

(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	447.27052	212.7
[M+Na]+	469.25246	216.6
[M-H]-	445.25596	215.3
[M+NH4]+	464.29706	229.3
[M+K]+	485.22640	208.7
[M+H-H2O]+	429.26050	202.0
[M+HCOO]-	491.26144	217.2
[M+CH3COO]-	505.27709	218.0
[M+Na-2H]-	467.23791	207.7
[M]+	446.26269	203.8
[M]-	446.26379	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.27052

212.7

[M+Na]+

469.25246

216.6

[M-H]-

445.25596

215.3

[M+NH4]+

464.29706

229.3

[M+K]+

485.22640

208.7

[M+H-H2O]+

429.26050

202.0

[M+HCOO]-

491.26144

217.2

[M+CH3COO]-

505.27709

218.0

[M+Na-2H]-

467.23791

207.7

[M]+

446.26269

203.8

[M]-

446.26379

203.8

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

(5s,8r,9s,10s,13r,14s,17s)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3h-cyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe