PubChemLite - Elocalcitol (C29H43FO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1

InChIKey

LRLWXBHFPGSUOX-GJQYOBCGSA-N

Compound name

(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

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]+	443.33198	215.8
[M+Na]+	465.31392	217.2
[M-H]-	441.31742	216.5
[M+NH4]+	460.35852	228.8
[M+K]+	481.28786	208.5
[M+H-H2O]+	425.32196	209.4
[M+HCOO]-	487.32290	221.2
[M+CH3COO]-	501.33855	230.1
[M+Na-2H]-	463.29937	207.2
[M]+	442.32415	207.2
[M]-	442.32525	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.33198

215.8

[M+Na]+

465.31392

217.2

[M-H]-

441.31742

216.5

[M+NH4]+

460.35852

228.8

[M+K]+

481.28786

208.5

[M+H-H2O]+

425.32196

209.4

[M+HCOO]-

487.32290

221.2

[M+CH3COO]-

501.33855

230.1

[M+Na-2H]-

463.29937

207.2

[M]+

442.32415

207.2

[M]-

442.32525

207.2

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

Elocalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe