CID 23724571

9xi-episterol

Structural Information

Molecular Formula
C28H46O
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1
InChIKey
BTCAEOLDEYPGGE-LPWCLQGBSA-N
Compound name
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

901
Patents

398.35486 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 207.1
[M+Na]+ 421.34408 213.8
[M+NH4]+ 416.38868 218.6
[M+K]+ 437.31802 204.1
[M-H]- 397.34758 209.1
[M+Na-2H]- 419.32953 206.8
[M]+ 398.35431 208.7
[M]- 398.35541 208.7
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

No patent data available for this compound.