25-hydroxyvitamin d3-26,23-lactone (C27H40O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H]1C[C@@](C(=O)O1)(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/C27H40O4/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/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9+/t18-,21-,22-,23-,24+,26-,27-/m1/s1

InChIKey

IJNDMZIDDKVXHR-MYEQSZOMSA-N

Compound name

(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-hydroxy-3-methyloxolan-2-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]+	429.299936	208.8
[M+Na]+	451.281878	210.6
[M-H]-	427.285384	215.0
[M+NH4]+	446.326483	224.3
[M+K]+	467.255818	204.6
[M+H-H2O]+	411.289920	204.4
[M+HCOO]-	473.290861	214.7
[M+CH3COO]-	487.306511	224.7
[M+Na-2H]-	449.267326	199.4
[M]+	428.29211142	199.6
[M]-	428.29320858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.299936

208.8

[M+Na]+

451.281878

210.6

[M-H]-

427.285384

215.0

[M+NH4]+

446.326483

224.3

[M+K]+

467.255818

204.6

[M+H-H2O]+

411.289920

204.4

[M+HCOO]-

473.290861

214.7

[M+CH3COO]-

487.306511

224.7

[M+Na-2H]-

449.267326

199.4

[M]+

428.29211142

199.6

[M]-

428.29320858

199.6

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-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe