CID 131753018

(3beta,22e,24r)-ergosta-4,6,8(14),22-tetraen-3-ol

Structural Information

Molecular Formula
C28H42O
SMILES
CC(C)C(C)/C=C/C(C)C1CCC2=C3C=CC4=CC(CCC4(C3CCC12C)C)O
InChI
InChI=1S/C28H42O/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/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+
InChIKey
SHHHPKBCWIDXJY-BQYQJAHWSA-N
Compound name
17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.32358 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.33086 205.9
[M+Na]+ 417.31280 208.5
[M-H]- 393.31630 208.1
[M+NH4]+ 412.35740 225.1
[M+K]+ 433.28674 201.5
[M+H-H2O]+ 377.32084 199.2
[M+HCOO]- 439.32178 211.9
[M+CH3COO]- 453.33743 227.0
[M+Na-2H]- 415.29825 200.2
[M]+ 394.32303 200.6
[M]- 394.32413 200.6
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.