CID 3012896

8-[decyl(methyl)[?]carbonyl]oxyoctyl methyl(nonyl)[?]carboxylate

Structural Information

Molecular Formula
C49H84N6O4
SMILES
CCCCCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCCCCCCCCOC(=O)C4=C(NC5=[N+]6[C@H]4CC[C@@H]6C[C@@H](N5)CCCCCCCCC)C)C
InChI
InChI=1S/C49H82N6O4/c1-5-7-9-11-13-15-19-23-27-39-35-41-29-31-43-45(37(4)51-49(53-39)55(41)43)47(57)59-33-25-21-17-16-20-24-32-58-46(56)44-36(3)50-48-52-38(26-22-18-14-12-10-8-6-2)34-40-28-30-42(44)54(40)48/h38-43H,5-35H2,1-4H3,(H2,50,51,52,53,56,57)/p+2/t38-,39-,40+,41+,42-,43-/m0/s1
InChIKey
FHJKEZJLXPDZTP-NXDIKFQPSA-P
Compound name
8-[(1R,4S,10S)-10-decyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxyoctyl (1R,4S,10S)-6-methyl-10-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

820.6554 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.66268 308.1
[M+Na]+ 843.64462 297.2
[M-H]- 819.64812 298.9
[M+NH4]+ 838.68922 297.7
[M+K]+ 859.61856 277.0
[M+H-H2O]+ 803.65266 299.3
[M+HCOO]- 865.65360 293.6
[M+CH3COO]- 879.66925 284.1
[M+Na-2H]- 841.63007 295.9
[M]+ 820.65485 305.3
[M]- 820.65595 305.3
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.