CID 157009978

6beta-hydroxycampest-4-ene-3-one

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2C[C@H](C4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24,26,30H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,26-,27-,28-/m1/s1
InChIKey
GDTCMKSKBJMNJH-BNPHSUEZSA-N
Compound name
(6R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 209.9
[M+Na]+ 437.33902 211.2
[M-H]- 413.34252 211.3
[M+NH4]+ 432.38362 228.2
[M+K]+ 453.31296 205.3
[M+H-H2O]+ 397.34706 203.9
[M+HCOO]- 459.34800 213.0
[M+CH3COO]- 473.36365 231.8
[M+Na-2H]- 435.32447 202.2
[M]+ 414.34925 203.7
[M]- 414.35035 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.