CID 9547643

(5z,7e)-(1s,3r)-11-(4-acetoxymethylphenyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol

Structural Information

Molecular Formula
C36H50O5
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC(=C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C4=CC=C(C=C4)COC(=O)C)C
InChI
InChI=1S/C36H50O5/c1-23(8-7-17-35(4,5)40)32-15-16-33-29(14-13-28-19-31(38)20-34(39)24(28)2)18-30(21-36(32,33)6)27-11-9-26(10-12-27)22-41-25(3)37/h9-14,18,23,31-34,38-40H,2,7-8,15-17,19-22H2,1,3-6H3/b28-13-,29-14+/t23-,31-,32-,33+,34+,36-/m1/s1
InChIKey
SNTZJXQDBRAJSJ-QKZVOMOWSA-N
Compound name
[4-[(3R,3aR,7E,7aR)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3a-methyl-2,3,4,7a-tetrahydro-1H-inden-5-yl]phenyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.36584 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.37312 242.9
[M+Na]+ 585.35506 242.3
[M-H]- 561.35856 246.6
[M+NH4]+ 580.39966 249.6
[M+K]+ 601.32900 235.4
[M+H-H2O]+ 545.36310 236.0
[M+HCOO]- 607.36404 246.0
[M+CH3COO]- 621.37969 252.1
[M+Na-2H]- 583.34051 232.1
[M]+ 562.36529 238.0
[M]- 562.36639 238.0
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.