CID 48314

66902-84-9

Structural Information

Molecular Formula
C40H78N2
SMILES
CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCCCCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C
InChI
InChI=1S/C40H78N2/c1-33-23-21-29-39(5,6)37(33)27-25-35(3)41(9,10)31-19-17-15-13-14-16-18-20-32-42(11,12)36(4)26-28-38-34(2)24-22-30-40(38,7)8/h35-36H,13-32H2,1-12H3/q+2
InChIKey
NSYHVWYVWFNREX-UHFFFAOYSA-N
Compound name
10-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]decyl-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

586.6165 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.62378 250.6
[M+Na]+ 609.60572 246.6
[M-H]- 585.60922 255.3
[M+NH4]+ 604.65032 285.3
[M+K]+ 625.57966 231.7
[M+H-H2O]+ 569.61376 247.6
[M+HCOO]- 631.61470 301.4
[M+CH3COO]- 645.63035 266.9
[M+Na-2H]- 607.59117 248.4
[M]+ 586.61595 251.8
[M]- 586.61705 251.8
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.