CID 15249369

5,6alpha-epoxy-cholest-8(14)-en-3beta,7alpha-diol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3O)O5)O)C
InChI
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-19,21,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,21+,23+,24+,25-,26-,27+/m1/s1
InChIKey
QGPRPAGWTZZDBC-LCKJKBBVSA-N
Compound name
(1S,2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 202.1
[M+Na]+ 439.31826 206.8
[M-H]- 415.32176 205.4
[M+NH4]+ 434.36286 216.2
[M+K]+ 455.29220 203.1
[M+H-H2O]+ 399.32630 197.4
[M+HCOO]- 461.32724 202.9
[M+CH3COO]- 475.34289 208.1
[M+Na-2H]- 437.30371 199.4
[M]+ 416.32849 202.3
[M]- 416.32959 202.3
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