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
1
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]+ 399.362136 208.2
[M+Na]+ 421.344078 209.4
[M-H]- 397.347584 209.8
[M+NH4]+ 416.388683 227.2
[M+K]+ 437.318018 203.2
[M+H-H2O]+ 381.352120 201.6
[M+HCOO]- 443.353061 212.5
[M+CH3COO]- 457.368711 228.7
[M+Na-2H]- 419.329526 201.5
[M]+ 398.35431142 202.2
[M]- 398.35540858 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.