CID 9547647

(7e,22e)-(1r,3r)-26,27-dimethyl-24a,24b-dihomo-19-nor-9,10-seco-5,7,22-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C30H50O3
SMILES
CCC(CC)(CCC/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C)O
InChI
InChI=1S/C30H50O3/c1-5-30(33,6-2)18-9-7-8-11-22(3)27-15-16-28-24(12-10-17-29(27,28)4)14-13-23-19-25(31)21-26(32)20-23/h8,11,13-14,22,25-28,31-33H,5-7,9-10,12,15-21H2,1-4H3/b11-8+,24-14+/t22-,25-,26-,27-,28+,29-/m1/s1
InChIKey
IPTABQDJSQTJSA-JBGJTWAGSA-N
Compound name
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-8-ethyl-8-hydroxydec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 223.1
[M+Na]+ 481.36522 221.2
[M-H]- 457.36872 222.7
[M+NH4]+ 476.40982 234.4
[M+K]+ 497.33916 213.4
[M+H-H2O]+ 441.37326 217.5
[M+HCOO]- 503.37420 226.2
[M+CH3COO]- 517.38985 230.2
[M+Na-2H]- 479.35067 214.2
[M]+ 458.37545 214.5
[M]- 458.37655 214.5
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.