CID 9547687

(5z,7e)-(1s,3r)-18-(4-hydroxy-4-ethyl-2-hexynyloxy)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C30H46O4
SMILES
CCC(CC)(C#CCOC[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(C)C)O
InChI
InChI=1S/C30H46O4/c1-6-29(33,7-2)15-9-17-34-20-30-16-8-10-23(27(30)14-13-26(30)21(3)4)11-12-24-18-25(31)19-28(32)22(24)5/h11-12,21,25-28,31-33H,5-8,10,13-14,16-20H2,1-4H3/b23-11+,24-12-/t25-,26-,27+,28+,30+/m1/s1
InChIKey
OPYCSNHOPFYNHC-HRCJOXNPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[(4-ethyl-4-hydroxyhex-2-ynoxy)methyl]-1-propan-2-yl-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

1
Patents

470.3396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 224.2
[M+Na]+ 493.32882 228.0
[M-H]- 469.33232 223.6
[M+NH4]+ 488.37342 234.2
[M+K]+ 509.30276 216.5
[M+H-H2O]+ 453.33686 213.8
[M+HCOO]- 515.33780 224.1
[M+CH3COO]- 529.35345 234.2
[M+Na-2H]- 491.31427 215.2
[M]+ 470.33905 212.4
[M]- 470.34015 212.4
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

patents stripe