CID 48047

66827-13-2

Structural Information

Molecular Formula
C35H68N2
SMILES
CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C
InChI
InChI=1S/C35H68N2/c1-28-18-16-24-34(5,6)32(28)22-20-30(3)36(9,10)26-14-13-15-27-37(11,12)31(4)21-23-33-29(2)19-17-25-35(33,7)8/h30-31H,13-27H2,1-12H3/q+2
InChIKey
NOUDVBBMCXFLAI-UHFFFAOYSA-N
Compound name
5-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]pentyl-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

516.53827 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.54555 228.9
[M+Na]+ 539.52749 227.1
[M-H]- 515.53099 234.9
[M+NH4]+ 534.57209 240.2
[M+K]+ 555.50143 213.2
[M+H-H2O]+ 499.53553 226.9
[M+HCOO]- 561.53647 239.2
[M+CH3COO]- 575.55212 252.9
[M+Na-2H]- 537.51294 229.2
[M]+ 516.53772 228.5
[M]- 516.53882 228.5
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.