PubChemLite - Lexacalcitol (C29H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1

InChIKey

KLZOTDOJMRMLDX-YBBVPDDNSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-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]+	461.36254	220.5
[M+Na]+	483.34448	219.7
[M-H]-	459.34798	220.6
[M+NH4]+	478.38908	231.8
[M+K]+	499.31842	212.9
[M+H-H2O]+	443.35252	215.4
[M+HCOO]-	505.35346	224.0
[M+CH3COO]-	519.36911	231.4
[M+Na-2H]-	481.32993	212.0
[M]+	460.35471	213.6
[M]-	460.35581	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.36254

220.5

[M+Na]+

483.34448

219.7

[M-H]-

459.34798

220.6

[M+NH4]+

478.38908

231.8

[M+K]+

499.31842

212.9

[M+H-H2O]+

443.35252

215.4

[M+HCOO]-

505.35346

224.0

[M+CH3COO]-

519.36911

231.4

[M+Na-2H]-

481.32993

212.0

[M]+

460.35471

213.6

[M]-

460.35581

213.6

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

Lexacalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe