CID 6615

Triclobisonium chloride

Structural Information

Molecular Formula
C36H74N2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C36H74N2/c1-29-19-17-25-35(5,6)33(29)23-21-31(3)37(9,10)27-15-13-14-16-28-38(11,12)32(4)22-24-34-30(2)20-18-26-36(34,7)8/h29-34H,13-28H2,1-12H3/q+2
InChIKey
YECRYLBCIYSJSO-UHFFFAOYSA-N
Compound name
6-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]hexyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

495
Patents

534.5852 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.59248 259.6
[M+Na]+ 557.57442 263.4
[M+NH4]+ 552.61902 265.2
[M+K]+ 573.54836 265.5
[M-H]- 533.57792 248.4
[M+Na-2H]- 555.55987 246.5
[M]+ 534.58465 259.4
[M]- 534.58575 259.4
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

patents stripe