CID 48064

66827-27-8

Structural Information

Molecular Formula
C44H90N2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C44H90N2/c1-37-27-25-33-43(5,6)41(37)31-29-39(3)45(9,10)35-23-21-19-17-15-13-14-16-18-20-22-24-36-46(11,12)40(4)30-32-42-38(2)28-26-34-44(42,7)8/h37-42H,13-36H2,1-12H3/q+2
InChIKey
JFJBPWJEDLRVIG-UHFFFAOYSA-N
Compound name
14-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]tetradecyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.7104 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.71768 267.6
[M+Na]+ 669.69962 309.5
[M-H]- 645.70312 294.7
[M+NH4]+ 664.74422 305.0
[M+K]+ 685.67356 244.8
[M+H-H2O]+ 629.70766 264.4
[M+HCOO]- 691.70860 320.1
[M+CH3COO]- 705.72425 278.7
[M+Na-2H]- 667.68507 262.0
[M]+ 646.70985 299.0
[M]- 646.71095 299.0
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.