CID 6476068

(5z,7e)-(1s,3r)-24,24-difluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C27H42F2O3
SMILES
C[C@H](CCC(C(C)(C)O)(F)F)[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
InChI
InChI=1S/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
InChIKey
PQKFUDVFSOEHDQ-ZPURXJTESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-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

1
References

36
Patents

452.3102 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.31748 214.5
[M+Na]+ 475.29942 215.3
[M-H]- 451.30292 212.5
[M+NH4]+ 470.34402 226.2
[M+K]+ 491.27336 208.1
[M+H-H2O]+ 435.30746 208.8
[M+HCOO]- 497.30840 214.9
[M+CH3COO]- 511.32405 229.1
[M+Na-2H]- 473.28487 207.0
[M]+ 452.30965 202.7
[M]- 452.31075 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe