CID 9547383

(5e,7e)-(1s,3s)-4,4-difluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C27H42F2O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C(=C)[C@H](C[C@H](C3(F)F)O)O)C
InChI
InChI=1S/C27H42F2O2/c1-17(2)8-6-9-18(3)21-13-14-23-20(10-7-15-26(21,23)5)11-12-22-19(4)24(30)16-25(31)27(22,28)29/h11-12,17-18,21,23-25,30-31H,4,6-10,13-16H2,1-3,5H3/b20-11+,22-12+/t18-,21-,23+,24+,25-,26-/m1/s1
InChIKey
QVGZNWYNOVNFGG-PZDMXMQUSA-N
Compound name
(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-difluoro-6-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

436.31528 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.32256 210.9
[M+Na]+ 459.30450 213.3
[M-H]- 435.30800 210.6
[M+NH4]+ 454.34910 226.2
[M+K]+ 475.27844 205.4
[M+H-H2O]+ 419.31254 204.5
[M+HCOO]- 481.31348 214.7
[M+CH3COO]- 495.32913 229.9
[M+Na-2H]- 457.28995 200.1
[M]+ 436.31473 200.4
[M]- 436.31583 200.4
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

patents stripe