CID 6441304

Fluorocurine

Structural Information

Molecular Formula
C20H25N2O2
SMILES
C/C=C\1/C[N+]2(CCC34C2CC1C(N3C5=CC=CC=C5C4=O)CO)C
InChI
InChI=1S/C20H25N2O2/c1-3-13-11-22(2)9-8-20-18(22)10-15(13)17(12-23)21(20)16-7-5-4-6-14(16)19(20)24/h3-7,15,17-18,23H,8-12H2,1-2H3/q+1/b13-3-
InChIKey
IMTBHUUDGATBHM-DXNYSGJVSA-N
Compound name
(12E)-12-ethylidene-10-(hydroxymethyl)-14-methyl-9-aza-14-azoniapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.1916 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19888 178.4
[M+Na]+ 348.18082 186.0
[M-H]- 324.18432 179.7
[M+NH4]+ 343.22542 201.0
[M+K]+ 364.15476 173.1
[M+H-H2O]+ 308.18886 173.0
[M+HCOO]- 370.18980 187.0
[M+CH3COO]- 384.20545 202.6
[M+Na-2H]- 346.16627 181.6
[M]+ 325.19105 174.9
[M]- 325.19215 174.9
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