CID 51489

72017-47-1

Structural Information

Molecular Formula
C36H70N2
SMILES
CC1=C(C(CCC1)(C)C)CC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCC(C)C2=C(CCCC2(C)C)C
InChI
InChI=1S/C36H70N2/c1-29(27-33-30(2)19-17-22-35(33,5)6)28-38(11,12)25-16-14-13-15-24-37(9,10)26-21-32(4)34-31(3)20-18-23-36(34,7)8/h29,32H,13-28H2,1-12H3/q+2
InChIKey
VAFOUSPNOIDVBF-UHFFFAOYSA-N
Compound name
6-[dimethyl-[2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(2,6,6-trimethylcyclohexen-1-yl)butyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.5539 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.56118 233.3
[M+Na]+ 553.54312 231.1
[M-H]- 529.54662 239.0
[M+NH4]+ 548.58772 244.0
[M+K]+ 569.51706 217.0
[M+H-H2O]+ 513.55116 231.1
[M+HCOO]- 575.55210 243.2
[M+CH3COO]- 589.56775 255.7
[M+Na-2H]- 551.52857 233.1
[M]+ 530.55335 233.2
[M]- 530.55445 233.2
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.