CID 5280675

5alpha-ergosta-7,22-diene-3beta,5-diol

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKey
KKCUYJKFHVZXJO-AWKCEKCTSA-N
Compound name
(3S,5R,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-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 210.5
[M+Na]+ 437.33902 211.9
[M-H]- 413.34252 210.6
[M+NH4]+ 432.38362 230.0
[M+K]+ 453.31296 205.3
[M+H-H2O]+ 397.34706 205.0
[M+HCOO]- 459.34800 212.2
[M+CH3COO]- 473.36365 227.3
[M+Na-2H]- 435.32447 204.2
[M]+ 414.34925 202.6
[M]- 414.35035 202.6
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.