PubChemLite - 23s,25,26-trihydroxyvitamin d3 (C27H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H](C[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/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9+/t19-,22+,23+,24-,25+,26-,27-/m1/s1

InChIKey

GDIBDBUYVICGLY-SAJDXCSNSA-N

Compound name

(2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-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]+	433.33125	209.6
[M+Na]+	455.31319	212.6
[M+NH4]+	450.35779	215.0
[M+K]+	471.28713	208.5
[M-H]-	431.31669	208.2
[M+Na-2H]-	453.29864	207.2
[M]+	432.32342	209.1
[M]-	432.32452	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.33125

209.6

[M+Na]+

455.31319

212.6

[M+NH4]+

450.35779

215.0

[M+K]+

471.28713

208.5

[M-H]-

431.31669

208.2

[M+Na-2H]-

453.29864

207.2

[M]+

432.32342

209.1

[M]-

432.32452

209.1

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

23s,25,26-trihydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe