CID 10525982

5,6-24(s),25-diepoxycholesterol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@@]6([C@@]4(CC[C@@H](C6)O)C)O5)C
InChI
InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1
InChIKey
IUSLCYDEWITGFD-AISCQZDLSA-N
Compound name
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

416.32904 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 197.4
[M+Na]+ 439.31826 201.3
[M-H]- 415.32176 204.4
[M+NH4]+ 434.36286 205.7
[M+K]+ 455.29220 204.0
[M+H-H2O]+ 399.32630 193.6
[M+HCOO]- 461.32724 195.3
[M+CH3COO]- 475.34289 202.4
[M+Na-2H]- 437.30371 195.4
[M]+ 416.32849 200.3
[M]- 416.32959 200.3
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

patents stripe