PubChemLite - 1alpha,25-dihydroxy-21-(3-hydroxy-3-methylbutyl)vitamin d(3) (C32H54O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(CCCC(C)(C)O)CCCC(C)(C)O

InChI

InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1

InChIKey

WTQXZYVWLNPNEX-LKUPKUSPSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-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]+	503.40950	231.2
[M+Na]+	525.39144	228.9
[M-H]-	501.39494	229.4
[M+NH4]+	520.43604	240.1
[M+K]+	541.36538	221.8
[M+H-H2O]+	485.39948	227.0
[M+HCOO]-	547.40042	230.5
[M+CH3COO]-	561.41607	238.6
[M+Na-2H]-	523.37689	222.7
[M]+	502.40167	223.1
[M]-	502.40277	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.40950

231.2

[M+Na]+

525.39144

228.9

[M-H]-

501.39494

229.4

[M+NH4]+

520.43604

240.1

[M+K]+

541.36538

221.8

[M+H-H2O]+

485.39948

227.0

[M+HCOO]-

547.40042

230.5

[M+CH3COO]-

561.41607

238.6

[M+Na-2H]-

523.37689

222.7

[M]+

502.40167

223.1

[M]-

502.40277

223.1

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

1alpha,25-dihydroxy-21-(3-hydroxy-3-methylbutyl)vitamin d(3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe