PubChemLite - Vilaprisan (C27H29F5O4S)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1

InChIKey

JUFWQQVHQFDUOD-ANRPBIDPSA-N

Compound name

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-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]+	545.17793	215.7
[M+Na]+	567.15987	218.8
[M+NH4]+	562.20447	220.0
[M+K]+	583.13381	212.0
[M-H]-	543.16337	210.2
[M+Na-2H]-	565.14532	215.9
[M]+	544.17010	214.8
[M]-	544.17120	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.17793

215.7

[M+Na]+

567.15987

218.8

[M+NH4]+

562.20447

220.0

[M+K]+

583.13381

212.0

[M-H]-

543.16337

210.2

[M+Na-2H]-

565.14532

215.9

[M]+

544.17010

214.8

[M]-

544.17120

214.8

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

Vilaprisan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe