CID 48074

66827-34-7

Structural Information

Molecular Formula
C33H64N2
SMILES
CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C
InChI
InChI=1S/C33H64N2/c1-26-16-13-22-32(5,6)30(26)20-18-28(3)34(9,10)24-15-25-35(11,12)29(4)19-21-31-27(2)17-14-23-33(31,7)8/h28-29H,13-25H2,1-12H3/q+2
InChIKey
BQQRQMTTWAXDKX-UHFFFAOYSA-N
Compound name
3-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]propyl-dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.50696 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.51424 220.1
[M+Na]+ 511.49618 219.2
[M-H]- 487.49968 226.5
[M+NH4]+ 506.54078 232.6
[M+K]+ 527.47012 205.7
[M+H-H2O]+ 471.50422 218.5
[M+HCOO]- 533.50516 231.0
[M+CH3COO]- 547.52081 247.2
[M+Na-2H]- 509.48163 221.4
[M]+ 488.50641 219.0
[M]- 488.50751 219.0
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.