CID 67108613

Kag-308

Structural Information

Molecular Formula
C24H30F2N4O3
SMILES
CC1=CC(=CC=C1)[C@@H](C)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C(/C(=C/CCCC4=NNN=N4)/O3)(F)F)O)O
InChI
InChI=1S/C24H30F2N4O3/c1-14-6-5-7-16(12-14)15(2)18(31)11-10-17-19(32)13-20-23(17)24(25,26)21(33-20)8-3-4-9-22-27-29-30-28-22/h5-8,10-12,15,17-20,23,31-32H,3-4,9,13H2,1-2H3,(H,27,28,29,30)/b11-10+,21-8-/t15-,17+,18-,19-,20+,23-/m1/s1
InChIKey
KSELABKNBIUMGG-YGBAREPYSA-N
Compound name
(2Z,3aR,4R,5R,6aS)-3,3-difluoro-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

120
Patents

460.2286 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.23588 210.1
[M+Na]+ 483.21782 215.3
[M-H]- 459.22132 210.6
[M+NH4]+ 478.26242 218.3
[M+K]+ 499.19176 209.1
[M+H-H2O]+ 443.22586 200.6
[M+HCOO]- 505.22680 216.8
[M+CH3COO]- 519.24245 226.2
[M+Na-2H]- 481.20327 200.6
[M]+ 460.22805 206.6
[M]- 460.22915 206.6
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