CID 3012895

5-[decyl(methyl)[?]carbonyl]oxypentyl methyl(nonyl)[?]carboxylate

Structural Information

Molecular Formula
C46H78N6O4
SMILES
CCCCCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCCCCCOC(=O)C4=C(NC5=[N+]6[C@H]4CC[C@@H]6C[C@@H](N5)CCCCCCCCC)C)C
InChI
InChI=1S/C46H76N6O4/c1-5-7-9-11-13-15-17-20-24-36-32-38-26-28-40-42(34(4)48-46(50-36)52(38)40)44(54)56-30-22-18-21-29-55-43(53)41-33(3)47-45-49-35(23-19-16-14-12-10-8-6-2)31-37-25-27-39(41)51(37)45/h35-40H,5-32H2,1-4H3,(H2,47,48,49,50,53,54)/p+2/t35-,36-,37+,38+,39-,40-/m0/s1
InChIKey
DJMYRCCTLHMNSJ-PHANLHFBSA-P
Compound name
5-[(1R,4S,10S)-10-decyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxypentyl (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

778.60846 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.61574 297.9
[M+Na]+ 801.59768 288.4
[M-H]- 777.60118 289.3
[M+NH4]+ 796.64228 289.2
[M+K]+ 817.57162 268.5
[M+H-H2O]+ 761.60572 289.5
[M+HCOO]- 823.60666 284.4
[M+CH3COO]- 837.62231 276.7
[M+Na-2H]- 799.58313 286.9
[M]+ 778.60791 294.3
[M]- 778.60901 294.3
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.