PubChemLite - 1alpha,24s-dihydroxyvitamin d2 (C28H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@](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(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9+,22-10-/t19-,23-,24-,25+,26+,27-,28-/m1/s1

InChIKey

ODZFJAXAEXQSKL-WRJREGAQSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-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	211.6
[M+Na]+	451.31826	211.5
[M-H]-	427.32176	212.1
[M+NH4]+	446.36286	224.3
[M+K]+	467.29220	204.2
[M+H-H2O]+	411.32630	207.2
[M+HCOO]-	473.32724	214.5
[M+CH3COO]-	487.34289	225.9
[M+Na-2H]-	449.30371	202.2
[M]+	428.32849	201.4
[M]-	428.32959	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

211.6

[M+Na]+

451.31826

211.5

[M-H]-

427.32176

212.1

[M+NH4]+

446.36286

224.3

[M+K]+

467.29220

204.2

[M+H-H2O]+

411.32630

207.2

[M+HCOO]-

473.32724

214.5

[M+CH3COO]-

487.34289

225.9

[M+Na-2H]-

449.30371

202.2

[M]+

428.32849

201.4

[M]-

428.32959

201.4

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

1alpha,24s-dihydroxyvitamin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe