CID 48076

Ammonium, trimethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dibromide

Structural Information

Molecular Formula
C33H68N2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C33H68N2/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/h26-31H,13-25H2,1-12H3/q+2
InChIKey
ZNWKJZIONVNFLE-UHFFFAOYSA-N
Compound name
3-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]propyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.53824 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.54552 221.0
[M+Na]+ 515.52746 218.2
[M-H]- 491.53096 226.6
[M+NH4]+ 510.57206 233.2
[M+K]+ 531.50140 205.2
[M+H-H2O]+ 475.53550 219.9
[M+HCOO]- 537.53644 229.2
[M+CH3COO]- 551.55209 248.0
[M+Na-2H]- 513.51291 220.7
[M]+ 492.53769 217.2
[M]- 492.53879 217.2
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.