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

0
References

7
Patents

446.30322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.310496 211.8
[M+Na]+ 469.292438 210.9
[M-H]- 445.295944 211.0
[M+NH4]+ 464.337043 222.6
[M+K]+ 485.266378 205.4
[M+H-H2O]+ 429.300480 208.2
[M+HCOO]- 491.301421 212.8
[M+CH3COO]- 505.317071 227.0
[M+Na-2H]- 467.277886 202.3
[M]+ 446.30267142 202.1
[M]- 446.30376858 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.