CID 9547287

(5z,7e)-(1s,3r)-23,24-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C25H40O3
SMILES
C[C@H](CC(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)C
InChI
InChI=1S/C25H40O3/c1-16(15-24(3,4)28)21-10-11-22-18(7-6-12-25(21,22)5)8-9-19-13-20(26)14-23(27)17(19)2/h8-9,16,20-23,26-28H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,25-/m1/s1
InChIKey
RLSMOAYWQBGQRJ-ZXJYBIJOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.29776 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.30504 200.9
[M+Na]+ 411.28698 202.1
[M-H]- 387.29048 201.9
[M+NH4]+ 406.33158 215.3
[M+K]+ 427.26092 195.3
[M+H-H2O]+ 371.29502 196.5
[M+HCOO]- 433.29596 205.6
[M+CH3COO]- 447.31161 217.4
[M+Na-2H]- 409.27243 193.9
[M]+ 388.29721 191.1
[M]- 388.29831 191.1
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.