CID 3012899

4-[heptyl(nonyl)[?]carbonyl]oxybutyl heptyl(nonyl)[?]carboxylate

Structural Information

Molecular Formula
C56H98N6O4
SMILES
CCCCCCCCCC1=C([C@@H]2CC[C@H]3[N+]2=C(N1)N[C@H](C3)CCCCCCC)C(=O)OCCCCOC(=O)C4=C(NC5=[N+]6[C@H]4CC[C@@H]6C[C@@H](N5)CCCCCCC)CCCCCCCCC
InChI
InChI=1S/C56H96N6O4/c1-5-9-13-17-19-23-27-33-47-51(49-37-35-45-41-43(31-25-21-15-11-7-3)57-55(59-47)61(45)49)53(63)65-39-29-30-40-66-54(64)52-48(34-28-24-20-18-14-10-6-2)60-56-58-44(32-26-22-16-12-8-4)42-46-36-38-50(52)62(46)56/h43-46,49-50H,5-42H2,1-4H3,(H2,57,58,59,60,63,64)/p+2/t43-,44-,45+,46+,49-,50-/m0/s1
InChIKey
PGJKEEDNPFGRGP-PLRGSYOPSA-P
Compound name
4-[(1R,4S,10S)-10-heptyl-6-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

918.76495 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.77223 330.9
[M+Na]+ 941.75417 316.7
[M-H]- 917.75767 320.2
[M+NH4]+ 936.79877 316.4
[M+K]+ 957.72811 295.7
[M+H-H2O]+ 901.76221 321.1
[M+HCOO]- 963.76315 314.0
[M+CH3COO]- 977.77880 300.9
[M+Na-2H]- 939.73962 316.1
[M]+ 918.76440 329.7
[M]- 918.76550 329.7
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.