CID 131750967

5,7-ergostadien-3beta -ol

Structural Information

Molecular Formula
C28H46O
SMILES
CC(C)CC(C)CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
InChI
InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7-8,18-20,22,24-26,29H,9-17H2,1-6H3
InChIKey
LATVVKIIEPSSHS-UHFFFAOYSA-N
Compound name
17-(4,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 208.2
[M+Na]+ 421.34408 209.4
[M-H]- 397.34758 209.8
[M+NH4]+ 416.38868 227.2
[M+K]+ 437.31802 203.2
[M+H-H2O]+ 381.35212 201.6
[M+HCOO]- 443.35306 212.5
[M+CH3COO]- 457.36871 228.7
[M+Na-2H]- 419.32953 201.5
[M]+ 398.35431 202.2
[M]- 398.35541 202.2
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.