PubChemLite - 1 alpha,24-dihydroxyvitamin d3 (C27H44O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O3/c1-18(2)25(28)13-8-20(4)23-11-12-24-21(7-6-15-26(23,24)5)9-10-22-17-27(29,30)16-14-19(22)3/h9-10,18,20,23-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b21-9+,22-10-/t20-,23-,24?,25?,26-/m1/s1

InChIKey

NFHBXRSEDVUTCJ-CZEFMJEKSA-N

Compound name

(3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,1-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	209.6
[M+Na]+	439.31826	209.2
[M-H]-	415.32176	209.9
[M+NH4]+	434.36286	224.3
[M+K]+	455.29220	202.7
[M+H-H2O]+	399.32630	205.0
[M+HCOO]-	461.32724	213.2
[M+CH3COO]-	475.34289	223.0
[M+Na-2H]-	437.30371	199.9
[M]+	416.32849	199.6
[M]-	416.32959	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

209.6

[M+Na]+

439.31826

209.2

[M-H]-

415.32176

209.9

[M+NH4]+

434.36286

224.3

[M+K]+

455.29220

202.7

[M+H-H2O]+

399.32630

205.0

[M+HCOO]-

461.32724

213.2

[M+CH3COO]-

475.34289

223.0

[M+Na-2H]-

437.30371

199.9

[M]+

416.32849

199.6

[M]-

416.32959

199.6

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

1 alpha,24-dihydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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