CID 9547665

(5z,7e)-(1s,3s,24as)-1-hydroxymethyl-26,27-dimethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-3,24a,25-triol

Structural Information

Molecular Formula
C30H50O5
SMILES
CCC(CC)([C@H](CCO[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)CO)O)C)O)O
InChI
InChI=1S/C30H50O5/c1-6-30(34,7-2)28(33)14-16-35-21(4)26-12-13-27-22(9-8-15-29(26,27)5)10-11-23-17-25(32)18-24(19-31)20(23)3/h10-11,21,24-28,31-34H,3,6-9,12-19H2,1-2,4-5H3/b22-10+,23-11-/t21-,24+,25+,26+,27-,28-,29+/m0/s1
InChIKey
MJOYUOUJYWYDRU-XEYBOHFISA-N
Compound name
(3S)-1-[(1S)-1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-4-ethylhexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 226.7
[M+Na]+ 513.35502 224.4
[M-H]- 489.35852 225.1
[M+NH4]+ 508.39962 235.8
[M+K]+ 529.32896 218.3
[M+H-H2O]+ 473.36306 222.0
[M+HCOO]- 535.36400 227.4
[M+CH3COO]- 549.37965 235.4
[M+Na-2H]- 511.34047 216.7
[M]+ 490.36525 219.2
[M]- 490.36635 219.2
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.