1,25-dihydroxy-23-oxo-vitamin d3 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1

InChIKey

QBJVXMITWJPQNF-LQPBFCBKSA-N

Compound name

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

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]+	431.315596	209.8
[M+Na]+	453.297538	209.9
[M-H]-	429.301044	210.4
[M+NH4]+	448.342143	222.3
[M+K]+	469.271478	203.6
[M+H-H2O]+	413.305580	205.6
[M+HCOO]-	475.306521	213.2
[M+CH3COO]-	489.322171	225.8
[M+Na-2H]-	451.282986	201.3
[M]+	430.30777142	201.0
[M]-	430.30886858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

209.8

[M+Na]+

453.297538

209.9

[M-H]-

429.301044

210.4

[M+NH4]+

448.342143

222.3

[M+K]+

469.271478

203.6

[M+H-H2O]+

413.305580

205.6

[M+HCOO]-

475.306521

213.2

[M+CH3COO]-

489.322171

225.8

[M+Na-2H]-

451.282986

201.3

[M]+

430.30777142

201.0

[M]-

430.30886858

201.0

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

1,25-dihydroxy-23-oxo-vitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe