PubChemLite - Vitamin d3 butyrate (C31H50O2)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C1

InChI

InChI=1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1

InChIKey

QUUDUVNKJWQDFG-BXWGOXEHSA-N

Compound name

[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] butanoate

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]+	455.38835	222.9
[M+Na]+	477.37029	221.3
[M-H]-	453.37379	226.3
[M+NH4]+	472.41489	236.1
[M+K]+	493.34423	214.6
[M+H-H2O]+	437.37833	215.8
[M+HCOO]-	499.37927	229.6
[M+CH3COO]-	513.39492	238.4
[M+Na-2H]-	475.35574	210.6
[M]+	454.38052	216.8
[M]-	454.38162	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.38835

222.9

[M+Na]+

477.37029

221.3

[M-H]-

453.37379

226.3

[M+NH4]+

472.41489

236.1

[M+K]+

493.34423

214.6

[M+H-H2O]+

437.37833

215.8

[M+HCOO]-

499.37927

229.6

[M+CH3COO]-

513.39492

238.4

[M+Na-2H]-

475.35574

210.6

[M]+

454.38052

216.8

[M]-

454.38162

216.8

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

Vitamin d3 butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe