CID 48051

66827-15-4

Structural Information

Molecular Formula
C38H70N2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CC2=CC=C(C=C2)C[N+](C)(C)C(C)CCC3C(CCCC3(C)C)C)(C)C
InChI
InChI=1S/C38H70N2/c1-29-15-13-25-37(5,6)35(29)23-17-31(3)39(9,10)27-33-19-21-34(22-20-33)28-40(11,12)32(4)18-24-36-30(2)16-14-26-38(36,7)8/h19-22,29-32,35-36H,13-18,23-28H2,1-12H3/q+2
InChIKey
CYUUYRZVECMFBM-UHFFFAOYSA-N
Compound name
[4-[[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]methyl]phenyl]methyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.5539 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.56118 238.6
[M+Na]+ 577.54312 235.3
[M-H]- 553.54662 246.7
[M+NH4]+ 572.58772 247.7
[M+K]+ 593.51706 220.9
[M+H-H2O]+ 537.55116 234.7
[M+HCOO]- 599.55210 246.1
[M+CH3COO]- 613.56775 258.9
[M+Na-2H]- 575.52857 237.0
[M]+ 554.55335 234.0
[M]- 554.55445 234.0
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.