CID 19671

Dodeconium

Structural Information

Molecular Formula
C38H78N2O4
SMILES
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C38H78N2O4/c1-7-9-11-13-15-17-19-21-25-29-33-43-37(41)35-39(3,4)31-27-23-24-28-32-40(5,6)36-38(42)44-34-30-26-22-20-18-16-14-12-10-8-2/h7-36H2,1-6H3/q+2
InChIKey
AWMGDWCBPXFEDH-UHFFFAOYSA-N
Compound name
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10331
Patents

626.5961 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.60338 285.8
[M+Na]+ 649.58532 291.3
[M-H]- 625.58882 279.9
[M+NH4]+ 644.62992 291.2
[M+K]+ 665.55926 290.8
[M+H-H2O]+ 609.59336 273.5
[M+HCOO]- 671.59430 297.6
[M+CH3COO]- 685.60995 268.3
[M+Na-2H]- 647.57077 268.5
[M]+ 626.59555 283.5
[M]- 626.59665 283.5
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.