PubChemLite - 11-hydroxyvitamin d3 (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-22(16-24(29)17-27(25,26)5)11-10-21-15-23(28)12-9-19(21)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-/m1/s1

InChIKey

KDPWFHILYNISTF-PJRLEMJLSA-N

Compound name

(3R,3aR,5S,7E,7aS)-7-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-5-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	207.1
[M+Na]+	423.32336	207.3
[M-H]-	399.32686	208.9
[M+NH4]+	418.36796	221.6
[M+K]+	439.29730	200.0
[M+H-H2O]+	383.33140	201.4
[M+HCOO]-	445.33234	213.0
[M+CH3COO]-	459.34799	223.8
[M+Na-2H]-	421.30881	196.6
[M]+	400.33359	197.9
[M]-	400.33469	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

207.1

[M+Na]+

423.32336

207.3

[M-H]-

399.32686

208.9

[M+NH4]+

418.36796

221.6

[M+K]+

439.29730

200.0

[M+H-H2O]+

383.33140

201.4

[M+HCOO]-

445.33234

213.0

[M+CH3COO]-

459.34799

223.8

[M+Na-2H]-

421.30881

196.6

[M]+

400.33359

197.9

[M]-

400.33469

197.9

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

11-hydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe