PubChemLite - Tacalcitol (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](C(C)C)O)[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

InChI

InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1

InChIKey

BJYLYJCXYAMOFT-RSFVBTMBSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-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]+	417.33632	209.9
[M+Na]+	439.31826	209.3
[M-H]-	415.32176	210.3
[M+NH4]+	434.36286	222.9
[M+K]+	455.29220	202.6
[M+H-H2O]+	399.32630	204.9
[M+HCOO]-	461.32724	213.5
[M+CH3COO]-	475.34289	224.8
[M+Na-2H]-	437.30371	198.3
[M]+	416.32849	199.9
[M]-	416.32959	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

209.9

[M+Na]+

439.31826

209.3

[M-H]-

415.32176

210.3

[M+NH4]+

434.36286

222.9

[M+K]+

455.29220

202.6

[M+H-H2O]+

399.32630

204.9

[M+HCOO]-

461.32724

213.5

[M+CH3COO]-

475.34289

224.8

[M+Na-2H]-

437.30371

198.3

[M]+

416.32849

199.9

[M]-

416.32959

199.9

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

Tacalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe