CID 6452902

3-fluoro-9,10-secocholesta-5,7,10(19)-triene

Structural Information

Molecular Formula
C27H43F
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)F)C
InChI
InChI=1S/C27H43F/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey
MDVGYNPTLLBSNB-YRZJJWOYSA-N
Compound name
(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.33487 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.34215 204.6
[M+Na]+ 409.32409 204.9
[M-H]- 385.32759 207.4
[M+NH4]+ 404.36869 220.8
[M+K]+ 425.29803 197.4
[M+H-H2O]+ 369.33213 196.8
[M+HCOO]- 431.33307 212.1
[M+CH3COO]- 445.34872 225.7
[M+Na-2H]- 407.30954 194.2
[M]+ 386.33432 194.4
[M]- 386.33542 194.4
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.