CID 9547685

(5z,7e)-(1s,3r)-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C34H50O4
SMILES
CCC(CC)(C1=CC=CC(=C1)COC[C@]23CCC/C(=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)/[C@@H]2CC[C@@H]3C(C)C)O
InChI
InChI=1S/C34H50O4/c1-6-34(37,7-2)28-12-8-10-25(18-28)21-38-22-33-17-9-11-26(31(33)16-15-30(33)23(3)4)13-14-27-19-29(35)20-32(36)24(27)5/h8,10,12-14,18,23,29-32,35-37H,5-7,9,11,15-17,19-22H2,1-4H3/b26-13+,27-14-/t29-,30-,31+,32+,33+/m1/s1
InChIKey
CIDLXTKGFVYSQX-OPRZYBHESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[[3-(3-hydroxypentan-3-yl)phenyl]methoxymethyl]-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

0
Patents

522.3709 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.37818 235.5
[M+Na]+ 545.36012 234.3
[M-H]- 521.36362 238.7
[M+NH4]+ 540.40472 243.7
[M+K]+ 561.33406 226.6
[M+H-H2O]+ 505.36816 228.3
[M+HCOO]- 567.36910 238.5
[M+CH3COO]- 581.38475 243.5
[M+Na-2H]- 543.34557 225.7
[M]+ 522.37035 227.9
[M]- 522.37145 227.9
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.