CID 20839710

25-dehydrovitamin d3

Structural Information

Molecular Formula
C27H42O
SMILES
C[C@H](CCCC(=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/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,21,24-26,28H,1,3,6-11,14-18H2,2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey
JYGGSELSVHHQDI-YRZJJWOYSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylhept-6-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.32358 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33086 203.1
[M+Na]+ 405.31280 203.2
[M-H]- 381.31630 206.0
[M+NH4]+ 400.35740 218.7
[M+K]+ 421.28674 195.4
[M+H-H2O]+ 365.32084 196.8
[M+HCOO]- 427.32178 210.6
[M+CH3COO]- 441.33743 222.0
[M+Na-2H]- 403.29825 193.3
[M]+ 382.32303 193.1
[M]- 382.32413 193.1
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.