CID 24779628

3-deoxyvitamin d3

Structural Information

Molecular Formula
C27H44
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCCCC3=C)C
InChI
InChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1
InChIKey
FXKMDILIEQILCA-VDVRBEGSSA-N
Compound name
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

368.3443 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.35158 202.0
[M+Na]+ 391.33352 201.3
[M-H]- 367.33702 205.8
[M+NH4]+ 386.37812 218.6
[M+K]+ 407.30746 194.2
[M+H-H2O]+ 351.34156 194.7
[M+HCOO]- 413.34250 210.6
[M+CH3COO]- 427.35815 221.9
[M+Na-2H]- 389.31897 192.7
[M]+ 368.34375 192.5
[M]- 368.34485 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.