CID 5280793

Ergocalciferol

Structural Information

Molecular Formula
C28H44O
SMILES
C[C@H](/C=C/[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/C28H44O/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/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey
MECHNRXZTMCUDQ-RKHKHRCZSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-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

compound 2d structure
11
Annotation Hits

3590
References

51483
Patents

396.3392 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 207.1
[M+Na]+ 419.32842 206.6
[M-H]- 395.33192 209.9
[M+NH4]+ 414.37302 222.1
[M+K]+ 435.30236 199.1
[M+H-H2O]+ 379.33646 201.0
[M+HCOO]- 441.33740 213.3
[M+CH3COO]- 455.35305 225.2
[M+Na-2H]- 417.31387 195.7
[M]+ 396.33865 196.7
[M]- 396.33975 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe