PubChemLite - 20(s),25-dihydroxyvitamin d3 (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC/C(=C\C=C/3\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O

InChI

InChI=1S/C27H44O3/c1-19-9-12-22(28)18-21(19)11-10-20-8-6-16-26(4)23(20)13-14-24(26)27(5,30)17-7-15-25(2,3)29/h10-11,22-24,28-30H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23-,24-,26-,27-/m0/s1

InChIKey

AXQUXCALTGAWTH-JOLZSRLISA-N

Compound name

(2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,6-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	206.0
[M+Na]+	439.31826	210.5
[M+NH4]+	434.36286	212.4
[M+K]+	455.29220	205.2
[M-H]-	415.32176	205.5
[M+Na-2H]-	437.30371	205.4
[M]+	416.32849	206.2
[M]-	416.32959	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

206.0

[M+Na]+

439.31826

210.5

[M+NH4]+

434.36286

212.4

[M+K]+

455.29220

205.2

[M-H]-

415.32176

205.5

[M+Na-2H]-

437.30371

205.4

[M]+

416.32849

206.2

[M]-

416.32959

206.2

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

20(s),25-dihydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe