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
4
Annotation Hits

9
References

5
Patents

442.38107 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.388346 214.5
[M+Na]+ 465.370288 217.7
[M-H]- 441.373794 216.1
[M+NH4]+ 460.414893 235.7
[M+K]+ 481.344228 211.2
[M+H-H2O]+ 425.378330 208.4
[M+HCOO]- 487.379271 218.0
[M+CH3COO]- 501.394921 235.9
[M+Na-2H]- 463.355736 209.5
[M]+ 442.38052142 210.6
[M]- 442.38161858 210.6
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.