PubChemLite - Ercalcidiol (C28H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

InChIKey

KJKIIUAXZGLUND-ICCVIKJNSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-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]+	413.34142	209.3
[M+Na]+	435.32336	208.9
[M-H]-	411.32686	210.8
[M+NH4]+	430.36796	223.1
[M+K]+	451.29730	201.5
[M+H-H2O]+	395.33140	204.2
[M+HCOO]-	457.33234	213.6
[M+CH3COO]-	471.34799	224.5
[M+Na-2H]-	433.30881	200.3
[M]+	412.33359	198.9
[M]-	412.33469	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

209.3

[M+Na]+

435.32336

208.9

[M-H]-

411.32686

210.8

[M+NH4]+

430.36796

223.1

[M+K]+

451.29730

201.5

[M+H-H2O]+

395.33140

204.2

[M+HCOO]-

457.33234

213.6

[M+CH3COO]-

471.34799

224.5

[M+Na-2H]-

433.30881

200.3

[M]+

412.33359

198.9

[M]-

412.33469

198.9

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

Ercalcidiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe