CID 129230522

S-gboxin

Structural Information

Molecular Formula
C27H32F3N2O2
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CN2C3=CC=CC=C3[N+](=C2C4=CC(=CC=C4)C(F)(F)F)C)C(C)C
InChI
InChI=1S/C27H32F3N2O2/c1-17(2)21-13-12-18(3)14-24(21)34-25(33)16-32-23-11-6-5-10-22(23)31(4)26(32)19-8-7-9-20(15-19)27(28,29)30/h5-11,15,17-18,21,24H,12-14,16H2,1-4H3/q+1/t18-,21+,24-/m1/s1
InChIKey
SEQMOATXHAQCSW-UTSGNWPNSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-3-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

473.24158 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.24886 212.4
[M+Na]+ 496.23080 224.0
[M+NH4]+ 491.27540 217.4
[M+K]+ 512.20474 219.6
[M-H]- 472.23430 213.7
[M+Na-2H]- 494.21625 216.4
[M]+ 473.24103 214.6
[M]- 473.24213 214.6
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