CID 133187

4,4-dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O
InChI
InChI=1S/C30H48O2/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/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25?,26+,28-,29-,30-/m1/s1
InChIKey
PGGIMLIQOHYFIS-DHVLVQQASA-N
Compound name
(3S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-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

1
References

2
Patents

440.36542 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 213.8
[M+Na]+ 463.35464 220.3
[M+NH4]+ 458.39924 226.9
[M+K]+ 479.32858 207.2
[M-H]- 439.35814 215.1
[M+Na-2H]- 461.34009 215.9
[M]+ 440.36487 215.6
[M]- 440.36597 215.6
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.