CID 3012894

4-[decyl(methyl)[?]carbonyl]oxybutyl methyl(nonyl)[?]carboxylate

Structural Information

Molecular Formula
C45H76N6O4
SMILES
CCCCCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCCCCOC(=O)C4=C(NC5=[N+]6[C@H]4CC[C@@H]6C[C@@H](N5)CCCCCCCCC)C)C
InChI
InChI=1S/C45H74N6O4/c1-5-7-9-11-13-15-17-19-23-35-31-37-25-27-39-41(33(4)47-45(49-35)51(37)39)43(53)55-29-21-20-28-54-42(52)40-32(3)46-44-48-34(22-18-16-14-12-10-8-6-2)30-36-24-26-38(40)50(36)44/h34-39H,5-31H2,1-4H3,(H2,46,47,48,49,52,53)/p+2/t34-,35-,36+,37+,38-,39-/m0/s1
InChIKey
CLFNZOFTGODZEN-RUDRNSIGSA-P
Compound name
4-[(1R,4S,10S)-10-decyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (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

764.59283 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.60011 294.4
[M+Na]+ 787.58205 285.5
[M-H]- 763.58555 286.0
[M+NH4]+ 782.62665 286.3
[M+K]+ 803.55599 265.6
[M+H-H2O]+ 747.59009 286.2
[M+HCOO]- 809.59103 281.2
[M+CH3COO]- 823.60668 274.3
[M+Na-2H]- 785.56750 283.8
[M]+ 764.59228 290.6
[M]- 764.59338 290.6
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.