CID 9547524

(7e)-(3s,6s)-6,19-ethano-9,10-seco-5(10),7-cholestadiene-3,25-diol

Structural Information

Molecular Formula
C29H48O2
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3CCCC4=C3CCC[C@@H]4O)C
InChI
InChI=1S/C29H48O2/c1-20(9-7-17-28(2,3)31)25-15-16-26-22(11-8-18-29(25,26)4)19-21-10-5-13-24-23(21)12-6-14-27(24)30/h19-21,25-27,30-31H,5-18H2,1-4H3/b22-19+/t20-,21+,25-,26+,27+,29-/m1/s1
InChIKey
LINJBFBUJRZVBQ-IATIXYRMSA-N
Compound name
(1S,5S)-5-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 215.2
[M+Na]+ 451.35464 213.7
[M-H]- 427.35814 216.9
[M+NH4]+ 446.39924 229.0
[M+K]+ 467.32858 206.7
[M+H-H2O]+ 411.36268 208.5
[M+HCOO]- 473.36362 217.5
[M+CH3COO]- 487.37927 228.2
[M+Na-2H]- 449.34009 208.0
[M]+ 428.36487 205.0
[M]- 428.36597 205.0
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.