CID 48631

66967-68-8

Structural Information

Molecular Formula
C37H72N2
SMILES
CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCCCCCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C
InChI
InChI=1S/C37H72N2/c1-30-20-18-26-36(5,6)34(30)24-22-32(3)38(9,10)28-16-14-13-15-17-29-39(11,12)33(4)23-25-35-31(2)21-19-27-37(35,7)8/h32-33H,13-29H2,1-12H3/q+2
InChIKey
KHQMOPALWQMCAZ-UHFFFAOYSA-N
Compound name
7-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]heptyl-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

544.5696 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.57688 237.7
[M+Na]+ 567.55882 235.0
[M-H]- 543.56232 243.1
[M+NH4]+ 562.60342 247.8
[M+K]+ 583.53276 220.7
[M+H-H2O]+ 527.56686 235.3
[M+HCOO]- 589.56780 247.2
[M+CH3COO]- 603.58345 258.5
[M+Na-2H]- 565.54427 237.0
[M]+ 544.56905 237.9
[M]- 544.57015 237.9
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.