CID 5283748

Secalciferol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CC[C@H](C(C)(C)O)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/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
InChIKey
FCKJYANJHNLEEP-XRWYNYHCSA-N
Compound name
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

871
References

2343
Patents

416.32904 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 207.3
[M+Na]+ 439.31826 211.4
[M+NH4]+ 434.36286 213.7
[M+K]+ 455.29220 206.4
[M-H]- 415.32176 207.0
[M+Na-2H]- 437.30371 205.8
[M]+ 416.32849 207.4
[M]- 416.32959 207.4
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