PubChemLite - Paricalcitol (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C

InChI

InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

InChIKey

BPKAHTKRCLCHEA-UBFJEZKGSA-N

Compound name

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-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	207.5
[M+Na]+	439.31826	211.6
[M+NH4]+	434.36286	213.9
[M+K]+	455.29220	206.6
[M-H]-	415.32176	207.1
[M+Na-2H]-	437.30371	206.0
[M]+	416.32849	207.6
[M]-	416.32959	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

207.5

[M+Na]+

439.31826

211.6

[M+NH4]+

434.36286

213.9

[M+K]+

455.29220

206.6

[M-H]-

415.32176

207.1

[M+Na-2H]-

437.30371

206.0

[M]+

416.32849

207.6

[M]-

416.32959

207.6

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

Paricalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe