CID 145944488

4alpha-formyl-5alpha-cholest-7-en-3beta-ol

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C
InChI
InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25?,26+,27-,28+/m1/s1
InChIKey
JOBRDKSINVPTQA-FBPXSBKWSA-N
Compound name
(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 210.4
[M+Na]+ 437.33902 212.0
[M-H]- 413.34252 211.9
[M+NH4]+ 432.38362 228.9
[M+K]+ 453.31296 205.5
[M+H-H2O]+ 397.34706 204.0
[M+HCOO]- 459.34800 214.6
[M+CH3COO]- 473.36365 230.9
[M+Na-2H]- 435.32447 203.7
[M]+ 414.34925 204.8
[M]- 414.35035 204.8
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.