CID 51491

72017-48-2

Structural Information

Molecular Formula
C38H78N2
SMILES
CC1CCC(C(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCC(C2(C)C)C)C)(C)C)C
InChI
InChI=1S/C38H78N2/c1-29-19-21-31(3)37(7,8)35(29)25-23-33(5)39(11,12)27-17-15-16-18-28-40(13,14)34(6)24-26-36-30(2)20-22-32(4)38(36,9)10/h29-36H,15-28H2,1-14H3/q+2
InChIKey
XVSPDWDLOFIEQH-UHFFFAOYSA-N
Compound name
6-[dimethyl-[4-(2,2,3,6-tetramethylcyclohexyl)butan-2-yl]azaniumyl]hexyl-dimethyl-[4-(2,2,3,6-tetramethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.6165 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.62378 238.2
[M+Na]+ 585.60572 235.1
[M-H]- 561.60922 243.3
[M+NH4]+ 580.65032 287.7
[M+K]+ 601.57966 221.3
[M+H-H2O]+ 545.61376 237.0
[M+HCOO]- 607.61470 304.6
[M+CH3COO]- 621.63035 264.3
[M+Na-2H]- 583.59117 235.0
[M]+ 562.61595 236.8
[M]- 562.61705 236.8
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.