Vitamin d4 (C28H46O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

InChIKey

DIPPFEXMRDPFBK-JPWDPSJFSA-N

Compound name

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

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]+	399.362136	208.4
[M+Na]+	421.344078	207.5
[M-H]-	397.347584	211.1
[M+NH4]+	416.388683	223.3
[M+K]+	437.318018	200.6
[M+H-H2O]+	381.352120	202.2
[M+HCOO]-	443.353061	214.3
[M+CH3COO]-	457.368711	226.6
[M+Na-2H]-	419.329526	197.0
[M]+	398.35431142	198.8
[M]-	398.35540858	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.362136

208.4

[M+Na]+

421.344078

207.5

[M-H]-

397.347584

211.1

[M+NH4]+

416.388683

223.3

[M+K]+

437.318018

200.6

[M+H-H2O]+

381.352120

202.2

[M+HCOO]-

443.353061

214.3

[M+CH3COO]-

457.368711

226.6

[M+Na-2H]-

419.329526

197.0

[M]+

398.35431142

198.8

[M]-

398.35540858

198.8

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

Vitamin d4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe