CID 50986149

4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol

Structural Information

Molecular Formula
C29H46O2
SMILES
C[C@H](CCC(=C)C(C)C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C
InChI
InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28-,29+/m1/s1
InChIKey
RFKHEEQSEZBUAP-UPNGPVLHSA-N
Compound name
(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-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
3
Annotation Hits

0
References

0
Patents

426.3498 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 212.8
[M+Na]+ 449.33902 213.9
[M-H]- 425.34252 214.0
[M+NH4]+ 444.38362 230.5
[M+K]+ 465.31296 207.2
[M+H-H2O]+ 409.34706 206.7
[M+HCOO]- 471.34800 215.7
[M+CH3COO]- 485.36365 234.0
[M+Na-2H]- 447.32447 204.6
[M]+ 426.34925 206.2
[M]- 426.35035 206.2
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.