CID 125859

7-dehydrocholesterol 5,6-oxide

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
HQJPDAPYXZGRSF-RMXJHBPESA-N
Compound name
(1S,2R,5S,7S,9R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

400.33414 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 200.4
[M+Na]+ 423.32336 204.8
[M-H]- 399.32686 204.8
[M+NH4]+ 418.36796 215.5
[M+K]+ 439.29730 201.2
[M+H-H2O]+ 383.33140 194.6
[M+HCOO]- 445.33234 202.7
[M+CH3COO]- 459.34799 206.8
[M+Na-2H]- 421.30881 197.9
[M]+ 400.33359 200.1
[M]- 400.33469 200.1
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.