PubChemLite - 153004-31-0 (C32H47F5O2S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCSCCCC(C(F)(F)F)(F)F

InChI

InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1

InChIKey

BVAUHWMMAVAPFK-LSVBPWPTSA-N

Compound name

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	591.32898	246.1
[M+Na]+	613.31092	247.4
[M-H]-	589.31442	238.7
[M+NH4]+	608.35552	255.2
[M+K]+	629.28486	238.0
[M+H-H2O]+	573.31896	235.8
[M+HCOO]-	635.31990	239.4
[M+CH3COO]-	649.33555	254.8
[M+Na-2H]-	611.29637	239.6
[M]+	590.32115	241.3
[M]-	590.32225	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.32898

246.1

[M+Na]+

613.31092

247.4

[M-H]-

589.31442

238.7

[M+NH4]+

608.35552

255.2

[M+K]+

629.28486

238.0

[M+H-H2O]+

573.31896

235.8

[M+HCOO]-

635.31990

239.4

[M+CH3COO]-

649.33555

254.8

[M+Na-2H]-

611.29637

239.6

[M]+

590.32115

241.3

[M]-

590.32225

241.3

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

153004-31-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe