PubChemLite - (25s)-25,26-dihydroxyvitamin d3 / (25s)-25,26-dihydroxycholecalciferol (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@](C)(CO)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26+,27-/m1/s1

InChIKey

QOWCBCXATJITSI-DEORFHHGSA-N

Compound name

(2S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-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	210.3
[M+Na]+	439.31826	209.6
[M-H]-	415.32176	210.5
[M+NH4]+	434.36286	223.2
[M+K]+	455.29220	202.4
[M+H-H2O]+	399.32630	205.1
[M+HCOO]-	461.32724	214.3
[M+CH3COO]-	475.34289	222.0
[M+Na-2H]-	437.30371	202.8
[M]+	416.32849	200.7
[M]-	416.32959	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

210.3

[M+Na]+

439.31826

209.6

[M-H]-

415.32176

210.5

[M+NH4]+

434.36286

223.2

[M+K]+

455.29220

202.4

[M+H-H2O]+

399.32630

205.1

[M+HCOO]-

461.32724

214.3

[M+CH3COO]-

475.34289

222.0

[M+Na-2H]-

437.30371

202.8

[M]+

416.32849

200.7

[M]-

416.32959

200.7

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

(25s)-25,26-dihydroxyvitamin d3 / (25s)-25,26-dihydroxycholecalciferol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe