CID 46937076

Difluoro(5-{2-[(5-octyl-1h-pyrrol-2-yl-kappan)methylidene]-2h-pyrrol-5-yl-kappan}pentanoato)boron

Structural Information

Molecular Formula
C22H31BF2N2O2
SMILES
[B-]1(N2C(=CC=C2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F
InChI
InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
InChIKey
JNKJCLYKBRBEKW-UHFFFAOYSA-N
Compound name
5-(2,2-difluoro-12-octyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.24466 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.25194 201.6
[M+Na]+ 427.23388 208.2
[M-H]- 403.23738 198.7
[M+NH4]+ 422.27848 216.2
[M+K]+ 443.20782 195.7
[M+H-H2O]+ 387.24192 197.1
[M+HCOO]- 449.24286 214.8
[M+CH3COO]- 463.25851 214.0
[M+Na-2H]- 425.21933 200.7
[M]+ 404.24411 201.5
[M]- 404.24521 201.5
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

No patent data available for this compound.