CID 30872

21954-75-6

Structural Information

Molecular Formula
C34H70N2O4
SMILES
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C34H70N2O4/c1-7-9-11-13-15-17-19-21-23-25-29-39-33(37)31-35(3,4)27-28-36(5,6)32-34(38)40-30-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2
InChIKey
LWJYFFWRCQQDSY-UHFFFAOYSA-N
Compound name
(2-dodecoxy-2-oxoethyl)-[2-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

570.53357 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.54085 272.3
[M+Na]+ 593.52279 278.6
[M-H]- 569.52629 267.8
[M+NH4]+ 588.56739 277.8
[M+K]+ 609.49673 276.4
[M+H-H2O]+ 553.53083 260.5
[M+HCOO]- 615.53177 285.7
[M+CH3COO]- 629.54742 257.3
[M+Na-2H]- 591.50824 256.7
[M]+ 570.53302 270.3
[M]- 570.53412 270.3
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.