PubChemLite - Zb716 (C32H48BF5O4S)

Structural Information

Molecular Formula

SMILES

B(C1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)CC[C@@H]4O)C)(O)O

InChI

InChI=1S/C32H48BF5O4S/c1-30-17-15-26-25-12-11-24(33(40)41)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-43(42)19-9-16-31(34,35)32(36,37)38/h11-12,21-22,26-29,39-41H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,43?/m1/s1

InChIKey

FIAYIYKWRBIBQG-GDWZZRAASA-N

Compound name

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]boronic acid

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]+	635.33598	235.8
[M+Na]+	657.31792	235.1
[M+NH4]+	652.36252	237.3
[M+K]+	673.29186	229.5
[M-H]-	633.32142	227.8
[M+Na-2H]-	655.30337	230.4
[M]+	634.32815	233.2
[M]-	634.32925	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.33598

235.8

[M+Na]+

657.31792

235.1

[M+NH4]+

652.36252

237.3

[M+K]+

673.29186

229.5

[M-H]-

633.32142

227.8

[M+Na-2H]-

655.30337

230.4

[M]+

634.32815

233.2

[M]-

634.32925

233.2

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

Zb716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe