CID 9547405

(5z,7e)-(1s,3r,23r)-1,3,23,25-tetrahydroxy-9-10-seco-5,7,10(19)-cholestatrien-24-one

Structural Information

Molecular Formula
C27H42O5
SMILES
C[C@H](C[C@H](C(=O)C(C)(C)O)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)C
InChI
InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-,27-/m1/s1
InChIKey
ARRIBDAUGOLZSJ-GWHUNVOHSA-N
Compound name
(4R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

11
Patents

446.30322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 211.8
[M+Na]+ 469.29244 210.9
[M-H]- 445.29594 211.0
[M+NH4]+ 464.33704 222.6
[M+K]+ 485.26638 205.4
[M+H-H2O]+ 429.30048 208.2
[M+HCOO]- 491.30142 212.8
[M+CH3COO]- 505.31707 227.0
[M+Na-2H]- 467.27789 202.3
[M]+ 446.30267 202.1
[M]- 446.30377 202.1
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.