CID 9547635

(5z,7e)-(1s,3r)-26,27-dipropyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C33H56O3
SMILES
CCCCC(CCCC)(CCC[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)O)O)C)O
InChI
InChI=1S/C33H56O3/c1-6-8-19-33(36,20-9-7-2)21-10-12-24(3)29-16-17-30-26(13-11-18-32(29,30)5)14-15-27-22-28(34)23-31(35)25(27)4/h14-15,24,28-31,34-36H,4,6-13,16-23H2,1-3,5H3/b26-14+,27-15-/t24-,28-,29-,30+,31+,32-/m1/s1
InChIKey
ANJWCUOTPXGMEY-SPMLZIRESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-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

500.42294 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.43022 234.5
[M+Na]+ 523.41216 232.0
[M-H]- 499.41566 233.7
[M+NH4]+ 518.45676 244.1
[M+K]+ 539.38610 223.7
[M+H-H2O]+ 483.42020 228.7
[M+HCOO]- 545.42114 236.4
[M+CH3COO]- 559.43679 240.9
[M+Na-2H]- 521.39761 223.6
[M]+ 500.42239 227.3
[M]- 500.42349 227.3
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.