20(s),25-dihydroxyvitamin d3 (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC/C(=C\C=C/3\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O

InChI

InChI=1S/C27H44O3/c1-19-9-12-22(28)18-21(19)11-10-20-8-6-16-26(4)23(20)13-14-24(26)27(5,30)17-7-15-25(2,3)29/h10-11,22-24,28-30H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23-,24-,26-,27-/m0/s1

InChIKey

AXQUXCALTGAWTH-JOLZSRLISA-N

Compound name

(2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,6-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]+	417.336316	209.3
[M+Na]+	439.318258	209.3
[M-H]-	415.321764	209.7
[M+NH4]+	434.362863	222.4
[M+K]+	455.292198	202.3
[M+H-H2O]+	399.326300	204.8
[M+HCOO]-	461.327241	212.8
[M+CH3COO]-	475.342891	221.6
[M+Na-2H]-	437.303706	204.5
[M]+	416.32849142	200.0
[M]-	416.32958858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

209.3

[M+Na]+

439.318258

209.3

[M-H]-

415.321764

209.7

[M+NH4]+

434.362863

222.4

[M+K]+

455.292198

202.3

[M+H-H2O]+

399.326300

204.8

[M+HCOO]-

461.327241

212.8

[M+CH3COO]-

475.342891

221.6

[M+Na-2H]-

437.303706

204.5

[M]+

416.32849142

200.0

[M]-

416.32958858

200.0

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

20(s),25-dihydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe