PubChemLite - Ercalcitriol (C28H44O3)

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=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1

InChIKey

ZGLHBRQAEXKACO-XJRQOBMKSA-N

Compound name

(1R,3S,5Z)-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]-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]+	429.33632	210.2
[M+Na]+	451.31826	214.5
[M+NH4]+	446.36286	216.1
[M+K]+	467.29220	209.4
[M-H]-	427.32176	209.6
[M+Na-2H]-	449.30371	208.2
[M]+	428.32849	210.2
[M]-	428.32959	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

210.2

[M+Na]+

451.31826

214.5

[M+NH4]+

446.36286

216.1

[M+K]+

467.29220

209.4

[M-H]-

427.32176

209.6

[M+Na-2H]-

449.30371

208.2

[M]+

428.32849

210.2

[M]-

428.32959

210.2

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

Ercalcitriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe