CID 131752255

(2beta,3alpha,9alpha,24r)-ergosta-7,22-diene-2,3,9-triol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]3(C2=CCC4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
InChI
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20?,21+,22?,24-,25-,26+,27-,28+/m0/s1
InChIKey
RVWGLBNUTMYAOL-LJJGXUKZSA-N
Compound name
(2S,3S,9S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.351976 212.6
[M+Na]+ 453.333918 214.4
[M-H]- 429.337424 211.6
[M+NH4]+ 448.378523 231.0
[M+K]+ 469.307858 208.0
[M+H-H2O]+ 413.341960 208.1
[M+HCOO]- 475.342901 212.9
[M+CH3COO]- 489.358551 228.7
[M+Na-2H]- 451.319366 206.0
[M]+ 430.34415142 205.1
[M]- 430.34524858 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

No patent data available for this compound.