CID 9547636

(5z,7e)-(1s,3r)-26,26, 26,27,27,27-hexamethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C33H56O3
SMILES
C[C@H](CCCC(C(C)(C)C)(C(C)(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C33H56O3/c1-22(12-10-19-33(36,30(3,4)5)31(6,7)8)27-16-17-28-24(13-11-18-32(27,28)9)14-15-25-20-26(34)21-29(35)23(25)2/h14-15,22,26-29,34-36H,2,10-13,16-21H2,1,3-9H3/b24-14+,25-15-/t22-,26-,27-,28+,29+,32-/m1/s1
InChIKey
LRXRKNNUOLDWCL-WIEVNKIHSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-tert-butyl-6-hydroxy-7,7-dimethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.42294 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.43022 229.4
[M+Na]+ 523.41216 227.9
[M-H]- 499.41566 229.3
[M+NH4]+ 518.45676 239.5
[M+K]+ 539.38610 221.5
[M+H-H2O]+ 483.42020 225.9
[M+HCOO]- 545.42114 228.4
[M+CH3COO]- 559.43679 240.6
[M+Na-2H]- 521.39761 222.4
[M]+ 500.42239 221.5
[M]- 500.42349 221.5
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.