CID 48641

66967-73-5

Structural Information

Molecular Formula
C38H74N2
SMILES
CC1=C(C(CCC1)(C)C)CCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCC2=C(CCCC2(C)C)C
InChI
InChI=1S/C38H74N2/c1-31(21-23-35-33(3)19-17-25-37(35,5)6)29-39(9,10)27-15-13-14-16-28-40(11,12)30-32(2)22-24-36-34(4)20-18-26-38(36,7)8/h31-32H,13-30H2,1-12H3/q+2
InChIKey
YNUXDNBJWVVOTJ-UHFFFAOYSA-N
Compound name
6-[dimethyl-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butyl]azaniumyl]hexyl-dimethyl-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.5852 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.59248 242.0
[M+Na]+ 581.57442 238.9
[M-H]- 557.57792 247.2
[M+NH4]+ 576.61902 251.5
[M+K]+ 597.54836 224.4
[M+H-H2O]+ 541.58246 239.4
[M+HCOO]- 603.58340 251.2
[M+CH3COO]- 617.59905 261.3
[M+Na-2H]- 579.55987 240.8
[M]+ 558.58465 242.5
[M]- 558.58575 242.5
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.