CID 9547554

(5z,7e)-(1s,3r)-11-(3-hydroxy-1-propynyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol

Structural Information

Molecular Formula
C30H44O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC(=C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C#CCO)C
InChI
InChI=1S/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3/b23-10-,24-11+/t20-,25-,26-,27+,28+,30-/m1/s1
InChIKey
NJUJRWBCZZOGPP-WNBCMPCPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6-(3-hydroxyprop-1-ynyl)-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.32397 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 225.0
[M+Na]+ 491.31319 230.0
[M-H]- 467.31669 223.9
[M+NH4]+ 486.35779 234.7
[M+K]+ 507.28713 218.1
[M+H-H2O]+ 451.32123 215.0
[M+HCOO]- 513.32217 224.8
[M+CH3COO]- 527.33782 233.2
[M+Na-2H]- 489.29864 215.7
[M]+ 468.32342 213.2
[M]- 468.32452 213.2
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.