23(s),25-dihydroxy-24-oxovitamin d3 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H](C(=O)C(C)(C)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/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,27-/m1/s1

InChIKey

LYVJVKJTSXESPC-JDHDJSQBSA-N

Compound name

(4S,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]-2,4-dihydroxy-2-methylheptan-3-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	209.9
[M+Na]+	453.297538	208.8
[M-H]-	429.301044	210.1
[M+NH4]+	448.342143	221.9
[M+K]+	469.271478	203.0
[M+H-H2O]+	413.305580	205.6
[M+HCOO]-	475.306521	212.3
[M+CH3COO]-	489.322171	225.4
[M+Na-2H]-	451.282986	200.8
[M]+	430.30777142	200.0
[M]-	430.30886858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

209.9

[M+Na]+

453.297538

208.8

[M-H]-

429.301044

210.1

[M+NH4]+

448.342143

221.9

[M+K]+

469.271478

203.0

[M+H-H2O]+

413.305580

205.6

[M+HCOO]-

475.306521

212.3

[M+CH3COO]-

489.322171

225.4

[M+Na-2H]-

451.282986

200.8

[M]+

430.30777142

200.0

[M]-

430.30886858

200.0

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

23(s),25-dihydroxy-24-oxovitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe