CID 9547521

(5z,7e)-(1s,3r)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C29H46O5
SMILES
C[C@H](CCCC(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)COC(=O)C
InChI
InChI=1S/C29H46O5/c1-19(8-6-14-28(4,5)33)25-12-13-26-22(9-7-15-29(25,26)18-34-21(3)30)10-11-23-16-24(31)17-27(32)20(23)2/h10-11,19,24-27,31-33H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t19-,24-,25-,26+,27+,29+/m1/s1
InChIKey
WWUMIPQKNPFIAD-AMXJZHMKSA-N
Compound name
[(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

474.33453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 221.1
[M+Na]+ 497.32375 220.1
[M-H]- 473.32725 221.2
[M+NH4]+ 492.36835 231.6
[M+K]+ 513.29769 214.3
[M+H-H2O]+ 457.33179 216.4
[M+HCOO]- 519.33273 224.0
[M+CH3COO]- 533.34838 233.3
[M+Na-2H]- 495.30920 212.0
[M]+ 474.33398 214.3
[M]- 474.33508 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe