CID 9547613

(5z,7e)-(1r,2r,3r)-2-butoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C31H52O4
SMILES
CCCCO[C@@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O
InChI
InChI=1S/C31H52O4/c1-7-8-19-35-29-27(32)20-24(22(3)28(29)33)14-13-23-12-10-18-31(6)25(15-16-26(23)31)21(2)11-9-17-30(4,5)34/h13-14,21,25-29,32-34H,3,7-12,15-20H2,1-2,4-6H3/b23-13+,24-14-/t21-,25-,26+,27-,28-,29-,31-/m1/s1
InChIKey
SSCKPSFTQNHIRZ-KKPDRENHSA-N
Compound name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-butoxy-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

488.38657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 228.0
[M+Na]+ 511.37579 227.1
[M-H]- 487.37929 228.0
[M+NH4]+ 506.42039 238.4
[M+K]+ 527.34973 220.1
[M+H-H2O]+ 471.38383 222.9
[M+HCOO]- 533.38477 230.7
[M+CH3COO]- 547.40042 238.6
[M+Na-2H]- 509.36124 218.0
[M]+ 488.38602 222.1
[M]- 488.38712 222.1
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

patents stripe