CID 25203343

4,4-dimethyl-14a-formyl-5a-cholesta-8-en-3b-ol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(C)CCCC(C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O
InChI
InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1
InChIKey
MKMLAQLNFVFNRK-XQVXCQOBSA-N
Compound name
(3S,10S,13R,14S)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

3
Patents

442.38107 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 214.4
[M+Na]+ 465.37029 220.8
[M+NH4]+ 460.41489 227.7
[M+K]+ 481.34423 207.8
[M-H]- 441.37379 215.9
[M+Na-2H]- 463.35574 216.5
[M]+ 442.38052 216.2
[M]- 442.38162 216.2
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.