CID 9547646

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

Structural Information

Molecular Formula
C37H48O3
SMILES
C[C@H](CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H](C[C@@H](C5=C)O)O)C
InChI
InChI=1S/C37H48O3/c1-26(12-10-23-37(40,30-14-6-4-7-15-30)31-16-8-5-9-17-31)33-20-21-34-28(13-11-22-36(33,34)3)18-19-29-24-32(38)25-35(39)27(29)2/h4-9,14-19,26,32-35,38-40H,2,10-13,20-25H2,1,3H3/b28-18+,29-19-/t26-,32-,33-,34+,35+,36-/m1/s1
InChIKey
OXXBKFFJWAXMCY-CORMLKSPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6,6-diphenylhexan-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

540.36035 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.36763 239.9
[M+Na]+ 563.34957 237.8
[M-H]- 539.35307 245.8
[M+NH4]+ 558.39417 246.4
[M+K]+ 579.32351 228.6
[M+H-H2O]+ 523.35761 230.4
[M+HCOO]- 585.35855 243.0
[M+CH3COO]- 599.37420 244.9
[M+Na-2H]- 561.33502 230.6
[M]+ 540.35980 228.6
[M]- 540.36090 228.6
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.