CID 48282

66902-64-5

Structural Information

Molecular Formula
C36H73N3O
SMILES
CC1CCCC(C1CCC(C)CC[N+](C)(C)N(C(=O)C)[N+](C)(C)CCC(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C36H73N3O/c1-28(18-20-33-30(3)16-14-24-35(33,6)7)22-26-38(10,11)37(32(5)40)39(12,13)27-23-29(2)19-21-34-31(4)17-15-25-36(34,8)9/h28-31,33-34H,14-27H2,1-13H3/q+2
InChIKey
URTGKQBMOJTLHW-UHFFFAOYSA-N
Compound name
[acetyl-[dimethyl-[3-methyl-5-(2,2,6-trimethylcyclohexyl)pentyl]azaniumyl]amino]-dimethyl-[3-methyl-5-(2,2,6-trimethylcyclohexyl)pentyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.5754 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.58268 235.0
[M+Na]+ 586.56462 230.3
[M-H]- 562.56812 241.0
[M+NH4]+ 581.60922 287.2
[M+K]+ 602.53856 218.9
[M+H-H2O]+ 546.57266 233.7
[M+HCOO]- 608.57360 295.6
[M+CH3COO]- 622.58925 264.7
[M+Na-2H]- 584.55007 233.1
[M]+ 563.57485 232.6
[M]- 563.57595 232.6
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.