CID 171118642

4alpha-methyl-5alpha-cholest-22e,24(28)-dien-3beta,8beta-diol

Structural Information

Molecular Formula
C29H48O2
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)/C=C/C(=C)C(C)C)O
InChI
InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)22-10-11-25-27(22,6)16-14-26-28(7)15-13-24(30)21(5)23(28)12-17-29(25,26)31/h8-9,18,20-26,30-31H,3,10-17H2,1-2,4-7H3/b9-8+/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29-/m1/s1
InChIKey
JFZDMFUUODGITF-RYMZBLHUSA-N
Compound name
(3S,4S,5S,8R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 212.9
[M+Na]+ 451.35464 214.1
[M-H]- 427.35814 212.7
[M+NH4]+ 446.39924 232.0
[M+K]+ 467.32858 207.0
[M+H-H2O]+ 411.36268 208.0
[M+HCOO]- 473.36362 212.9
[M+CH3COO]- 487.37927 231.3
[M+Na-2H]- 449.34009 204.9
[M]+ 428.36487 203.7
[M]- 428.36597 203.7
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.