24,25,26-trihydroxyvitamin d3 / 24,25,26-trihydroxycholecalciferol (C27H44O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O4/c1-18-7-11-22(29)16-21(18)10-9-20-6-5-15-26(3)23(12-13-24(20)26)19(2)8-14-25(30)27(4,31)17-28/h9-10,19,22-25,28-31H,1,5-8,11-17H2,2-4H3/b20-9+,21-10-/t19-,22+,23-,24+,25?,26-,27?/m1/s1

InChIKey

KUIHAHXZFFZCMZ-QJCCVWJUSA-N

Compound name

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,3-triol

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]+	433.331246	212.6
[M+Na]+	455.313188	211.0
[M-H]-	431.316694	211.4
[M+NH4]+	450.357793	224.0
[M+K]+	471.287128	204.5
[M+H-H2O]+	415.321230	208.1
[M+HCOO]-	477.322171	214.3
[M+CH3COO]-	491.337821	223.0
[M+Na-2H]-	453.298636	204.1
[M]+	432.32342142	202.2
[M]-	432.32451858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.331246

212.6

[M+Na]+

455.313188

211.0

[M-H]-

431.316694

211.4

[M+NH4]+

450.357793

224.0

[M+K]+

471.287128

204.5

[M+H-H2O]+

415.321230

208.1

[M+HCOO]-

477.322171

214.3

[M+CH3COO]-

491.337821

223.0

[M+Na-2H]-

453.298636

204.1

[M]+

432.32342142

202.2

[M]-

432.32451858

202.2

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

24,25,26-trihydroxyvitamin d3 / 24,25,26-trihydroxycholecalciferol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe