PubChemLite - Dtxsid30883085 (C32H45F5O3S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F

InChI

InChI=1S/C32H45F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-27,29,38H,2-10,13-20H2,1H3/t22-,26-,27+,29-,30+,41?/m1/s1

InChIKey

KQDQOVMMZCHGQS-YCCWCITDSA-N

Compound name

(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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]+	605.30824	248.5
[M+Na]+	627.29018	250.0
[M-H]-	603.29368	242.5
[M+NH4]+	622.33478	257.4
[M+K]+	643.26412	241.6
[M+H-H2O]+	587.29822	238.2
[M+HCOO]-	649.29916	242.7
[M+CH3COO]-	663.31481	258.6
[M+Na-2H]-	625.27563	241.8
[M]+	604.30041	244.9
[M]-	604.30151	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.30824

248.5

[M+Na]+

627.29018

250.0

[M-H]-

603.29368

242.5

[M+NH4]+

622.33478

257.4

[M+K]+

643.26412

241.6

[M+H-H2O]+

587.29822

238.2

[M+HCOO]-

649.29916

242.7

[M+CH3COO]-

663.31481

258.6

[M+Na-2H]-

625.27563

241.8

[M]+

604.30041

244.9

[M]-

604.30151

244.9

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

Dtxsid30883085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe