CID 9547667

(5z,7e)-(1r,3s)-1-(2-fluoroethyl)-26,27-dimethyl-24a-homo-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

Structural Information

Molecular Formula
C31H51FO3
SMILES
CCC(CC)(CCCO[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)CCF)O)C)O
InChI
InChI=1S/C31H51FO3/c1-6-31(34,7-2)17-9-19-35-23(4)28-13-14-29-24(10-8-16-30(28,29)5)11-12-25-20-27(33)21-26(15-18-32)22(25)3/h11-12,23,26-29,33-34H,3,6-10,13-21H2,1-2,4-5H3/b24-11+,25-12-/t23-,26-,27+,28+,29-,30+/m0/s1
InChIKey
WFJPRIIUUSYZBL-IZUGTAJPSA-N
Compound name
(1S,3Z,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(2-fluoroethyl)-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.38223 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.38951 229.6
[M+Na]+ 513.37145 228.5
[M-H]- 489.37495 229.3
[M+NH4]+ 508.41605 240.3
[M+K]+ 529.34539 220.9
[M+H-H2O]+ 473.37949 222.8
[M+HCOO]- 535.38043 232.7
[M+CH3COO]- 549.39608 239.8
[M+Na-2H]- 511.35690 219.4
[M]+ 490.38168 222.4
[M]- 490.38278 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.