PubChemLite - (20s)-hydroxyvitamin d3 (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1

InChIKey

IQEQEOBGZMEDBQ-LBRHRNEPSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2-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	207.0
[M+Na]+	423.32336	206.9
[M-H]-	399.32686	208.6
[M+NH4]+	418.36796	221.4
[M+K]+	439.29730	199.7
[M+H-H2O]+	383.33140	201.6
[M+HCOO]-	445.33234	212.4
[M+CH3COO]-	459.34799	222.0
[M+Na-2H]-	421.30881	199.5
[M]+	400.33359	197.7
[M]-	400.33469	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

207.0

[M+Na]+

423.32336

206.9

[M-H]-

399.32686

208.6

[M+NH4]+

418.36796

221.4

[M+K]+

439.29730

199.7

[M+H-H2O]+

383.33140

201.6

[M+HCOO]-

445.33234

212.4

[M+CH3COO]-

459.34799

222.0

[M+Na-2H]-

421.30881

199.5

[M]+

400.33359

197.7

[M]-

400.33469

197.7

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

(20s)-hydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe