PubChemLite - Vitamin d3 sulfoconjugate (C27H44O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OS(=O)(=O)O)C

InChI

InChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

InChIKey

CAVKNZYPPDUUIT-YRZJJWOYSA-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] hydrogen sulfate

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]+	465.30330	215.6
[M+Na]+	487.28524	215.4
[M-H]-	463.28874	218.0
[M+NH4]+	482.32984	228.2
[M+K]+	503.25918	209.7
[M+H-H2O]+	447.29328	210.7
[M+HCOO]-	509.29422	217.4
[M+CH3COO]-	523.30987	231.6
[M+Na-2H]-	485.27069	207.5
[M]+	464.29547	212.1
[M]-	464.29657	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.30330

215.6

[M+Na]+

487.28524

215.4

[M-H]-

463.28874

218.0

[M+NH4]+

482.32984

228.2

[M+K]+

503.25918

209.7

[M+H-H2O]+

447.29328

210.7

[M+HCOO]-

509.29422

217.4

[M+CH3COO]-

523.30987

231.6

[M+Na-2H]-

485.27069

207.5

[M]+

464.29547

212.1

[M]-

464.29657

212.1

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

Vitamin d3 sulfoconjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe