CID 9547299

(5z,7e)-(1s,3r)-1,3,25-trihydroxy-22-oxa-9,10-seco-5,7,10(19)-cholestatrien-24-one

Structural Information

Molecular Formula
C26H40O5
SMILES
C[C@@H]([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)OCC(=O)C(C)(C)O
InChI
InChI=1S/C26H40O5/c1-16-19(13-20(27)14-23(16)28)9-8-18-7-6-12-26(5)21(10-11-22(18)26)17(2)31-15-24(29)25(3,4)30/h8-9,17,20-23,27-28,30H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,26+/m0/s1
InChIKey
MJJSZBKMWZFDAD-NQZCJAQVSA-N
Compound name
1-[(1S)-1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-3-hydroxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.28757 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 208.1
[M+Na]+ 455.27679 208.4
[M-H]- 431.28029 208.9
[M+NH4]+ 450.32139 220.3
[M+K]+ 471.25073 203.1
[M+H-H2O]+ 415.28483 203.9
[M+HCOO]- 477.28577 212.0
[M+CH3COO]- 491.30142 225.1
[M+Na-2H]- 453.26224 200.5
[M]+ 432.28702 200.4
[M]- 432.28812 200.4
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

No patent data available for this compound.