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]+ 431.35198 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

No patent data available for this compound.