CID 48831

67011-26-1

Structural Information

Molecular Formula
C38H78N2
SMILES
CC[N+](C)(CCCCCC[N+](C)(CC)C(C)CCC1C(CCCC1(C)C)C)C(C)CCC2C(CCCC2(C)C)C
InChI
InChI=1S/C38H78N2/c1-13-39(11,33(5)23-25-35-31(3)21-19-27-37(35,7)8)29-17-15-16-18-30-40(12,14-2)34(6)24-26-36-32(4)22-20-28-38(36,9)10/h31-36H,13-30H2,1-12H3/q+2
InChIKey
DWYHVWGKSNPGKQ-UHFFFAOYSA-N
Compound name
ethyl-[6-[ethyl-methyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]hexyl]-methyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.6165 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.62378 242.6
[M+Na]+ 585.60572 237.7
[M-H]- 561.60922 246.9
[M+NH4]+ 580.65032 285.2
[M+K]+ 601.57966 223.6
[M+H-H2O]+ 545.61376 240.5
[M+HCOO]- 607.61470 249.0
[M+CH3COO]- 621.63035 262.1
[M+Na-2H]- 583.59117 239.8
[M]+ 562.61595 240.4
[M]- 562.61705 240.4
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.