CID 10181133

Cerevisterol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
InChIKey
ARXHRTZAVQOQEU-BRVLHLJYSA-N
Compound name
(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

307
Patents

430.3447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 212.6
[M+Na]+ 453.33392 214.4
[M-H]- 429.33742 211.6
[M+NH4]+ 448.37852 231.0
[M+K]+ 469.30786 208.0
[M+H-H2O]+ 413.34196 208.1
[M+HCOO]- 475.34290 212.9
[M+CH3COO]- 489.35855 228.7
[M+Na-2H]- 451.31937 206.0
[M]+ 430.34415 205.1
[M]- 430.34525 205.1
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