CID 52931297

5,6alpha-epoxy-cholest-7-en-3beta,9alpha-diol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23-27(30-23)16-19(28)11-12-25(27,5)26(22,29)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1
InChIKey
QIPMNTFZFUFTDE-BCBAPGJRSA-N
Compound name
(1R,2R,5S,7R,9S,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-ene-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 202.3
[M+Na]+ 439.31826 207.2
[M-H]- 415.32176 205.6
[M+NH4]+ 434.36286 218.0
[M+K]+ 455.29220 204.4
[M+H-H2O]+ 399.32630 197.7
[M+HCOO]- 461.32724 202.9
[M+CH3COO]- 475.34289 208.4
[M+Na-2H]- 437.30371 201.2
[M]+ 416.32849 202.8
[M]- 416.32959 202.8
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.