PubChemLite - 22-hydroxyvitamin d3 (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/c1-18(2)8-15-26(29)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-9-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24+,25-,26-,27+/m0/s1

InChIKey

OCHNORYGWPYCAK-NIRSYVJSSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

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]+	401.34142	207.7
[M+Na]+	423.32336	206.7
[M-H]-	399.32686	209.1
[M+NH4]+	418.36796	221.8
[M+K]+	439.29730	199.9
[M+H-H2O]+	383.33140	202.0
[M+HCOO]-	445.33234	212.6
[M+CH3COO]-	459.34799	223.4
[M+Na-2H]-	421.30881	196.6
[M]+	400.33359	197.5
[M]-	400.33469	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

207.7

[M+Na]+

423.32336

206.7

[M-H]-

399.32686

209.1

[M+NH4]+

418.36796

221.8

[M+K]+

439.29730

199.9

[M+H-H2O]+

383.33140

202.0

[M+HCOO]-

445.33234

212.6

[M+CH3COO]-

459.34799

223.4

[M+Na-2H]-

421.30881

196.6

[M]+

400.33359

197.5

[M]-

400.33469

197.5

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

22-hydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe