CID 9547288

(5z,7e)-(1s,3r)-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C25H40O3
SMILES
C[C@H](CCCCO)[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/c1-17(7-4-5-14-26)22-11-12-23-19(8-6-13-25(22,23)3)9-10-20-15-21(27)16-24(28)18(20)2/h9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-/m1/s1
InChIKey
FTJKPFGKYIIGLG-COOBJOAZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxyhexan-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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.30504 202.2
[M+Na]+ 411.28698 203.0
[M-H]- 387.29048 203.0
[M+NH4]+ 406.33158 216.5
[M+K]+ 427.26092 195.5
[M+H-H2O]+ 371.29502 196.7
[M+HCOO]- 433.29596 208.5
[M+CH3COO]- 447.31161 216.9
[M+Na-2H]- 409.27243 193.7
[M]+ 388.29721 192.7
[M]- 388.29831 192.7
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.