CID 9547624

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

Structural Information

Molecular Formula
C32H54O3
SMILES
CCCCC[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/C32H54O3/c1-7-8-9-14-26-29(33)21-25(23(3)30(26)34)16-15-24-13-11-20-32(6)27(17-18-28(24)32)22(2)12-10-19-31(4,5)35/h15-16,22,26-30,33-35H,3,7-14,17-21H2,1-2,4-6H3/b24-15+,25-16-/t22-,26-,27-,28+,29-,30-,32-/m1/s1
InChIKey
PJTPKEYAAXZCOT-LXLGZUHVSA-N
Compound name
(1R,2R,3S,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]-4-methylidene-2-pentylcyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.4073 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.41458 229.4
[M+Na]+ 509.39652 228.3
[M-H]- 485.40002 229.3
[M+NH4]+ 504.44112 240.0
[M+K]+ 525.37046 220.3
[M+H-H2O]+ 469.40456 224.3
[M+HCOO]- 531.40550 231.7
[M+CH3COO]- 545.42115 239.3
[M+Na-2H]- 507.38197 218.6
[M]+ 486.40675 222.4
[M]- 486.40785 222.4
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.