CID 13320772

93835-43-9

Structural Information

Molecular Formula
C38H40N4O4
SMILES
CC(=O)OCC1=C([N+](=C2N1C=CC=C2)CCCCCC[N+]3=C4C=CC=CN4C(=C3C5=CC=CC=C5)COC(=O)C)C6=CC=CC=C6
InChI
InChI=1S/C38H40N4O4/c1-29(43)45-27-33-37(31-17-7-5-8-18-31)41(35-21-11-15-23-39(33)35)25-13-3-4-14-26-42-36-22-12-16-24-40(36)34(28-46-30(2)44)38(42)32-19-9-6-10-20-32/h5-12,15-24H,3-4,13-14,25-28H2,1-2H3/q+2
InChIKey
QDOPSJOPMAXGBL-UHFFFAOYSA-N
Compound name
[1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.30493 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.31221 266.8
[M+Na]+ 639.29415 270.4
[M-H]- 615.29765 276.6
[M+NH4]+ 634.33875 266.5
[M+K]+ 655.26809 251.9
[M+H-H2O]+ 599.30219 256.5
[M+HCOO]- 661.30313 279.8
[M+CH3COO]- 675.31878 248.4
[M+Na-2H]- 637.27960 266.0
[M]+ 616.30438 272.7
[M]- 616.30548 272.7
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.