PubChemLite - Pefcalcitol (C26H34F5NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F

InChI

InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1

InChIKey

SVCSMAZYWOQCBW-NVJMFHFGSA-N

Compound name

2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide

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]+	520.24808	219.3
[M+Na]+	542.23002	218.7
[M+NH4]+	537.27462	219.7
[M+K]+	558.20396	215.6
[M-H]-	518.23352	211.6
[M+Na-2H]-	540.21547	214.8
[M]+	519.24025	216.2
[M]-	519.24135	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.24808

219.3

[M+Na]+

542.23002

218.7

[M+NH4]+

537.27462

219.7

[M+K]+

558.20396

215.6

[M-H]-

518.23352

211.6

[M+Na-2H]-

540.21547

214.8

[M]+

519.24025

216.2

[M]-

519.24135

216.2

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

Pefcalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe