CID 9547311

(5z,7e)-(1s,3r,24r)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol

Structural Information

Molecular Formula
C26H42O4
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)OC[C@@H](C(C)C)O
InChI
InChI=1S/C26H42O4/c1-16(2)25(29)15-30-18(4)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)17(20)3/h8-9,16,18,21-25,27-29H,3,6-7,10-15H2,1-2,4-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26+/m0/s1
InChIKey
QBLPQGCPHVNTFS-KJWIQCNYSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-[(2R)-2-hydroxy-3-methylbutoxy]ethyl]-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

418.30832 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 208.3
[M+Na]+ 441.29754 207.9
[M-H]- 417.30104 208.9
[M+NH4]+ 436.34214 221.1
[M+K]+ 457.27148 202.2
[M+H-H2O]+ 401.30558 203.4
[M+HCOO]- 463.30652 212.4
[M+CH3COO]- 477.32217 224.0
[M+Na-2H]- 439.28299 197.5
[M]+ 418.30777 199.5
[M]- 418.30887 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.