25-hydroxyvitamin d3-26,23-lactol (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H]1C[C@@]([C@@H](O1)O)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@@H](CCC4=C)O)C

InChI

InChI=1S/C27H42O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-25,28-30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9+/t18-,21-,22-,23-,24+,25-,26-,27-/m1/s1

InChIKey

SFOPTSUKUQDFIB-LSTZBGQISA-N

Compound name

(2R,3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolane-2,3-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]+	431.315596	210.7
[M+Na]+	453.297538	211.8
[M-H]-	429.301044	215.5
[M+NH4]+	448.342143	225.4
[M+K]+	469.271478	205.6
[M+H-H2O]+	413.305580	206.5
[M+HCOO]-	475.306521	214.8
[M+CH3COO]-	489.322171	223.3
[M+Na-2H]-	451.282986	200.9
[M]+	430.30777142	200.4
[M]-	430.30886858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

210.7

[M+Na]+

453.297538

211.8

[M-H]-

429.301044

215.5

[M+NH4]+

448.342143

225.4

[M+K]+

469.271478

205.6

[M+H-H2O]+

413.305580

206.5

[M+HCOO]-

475.306521

214.8

[M+CH3COO]-

489.322171

223.3

[M+Na-2H]-

451.282986

200.9

[M]+

430.30777142

200.4

[M]-

430.30886858

200.4

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

25-hydroxyvitamin d3-26,23-lactol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe