CID 48829

67011-25-0

Structural Information

Molecular Formula
C38H78N2O2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(CCCCCC[N+](C)(CCO)C(C)CCC2C(CCCC2(C)C)C)CCO)(C)C
InChI
InChI=1S/C38H78N2O2/c1-31-17-15-23-37(5,6)35(31)21-19-33(3)39(9,27-29-41)25-13-11-12-14-26-40(10,28-30-42)34(4)20-22-36-32(2)18-16-24-38(36,7)8/h31-36,41-42H,11-30H2,1-10H3/q+2
InChIKey
QKZYAUBRVBZWFW-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[6-[2-hydroxyethyl-methyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]hexyl]-methyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.6063 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.61358 249.7
[M+Na]+ 617.59552 243.7
[M-H]- 593.59902 251.3
[M+NH4]+ 612.64012 278.4
[M+K]+ 633.56946 229.4
[M+H-H2O]+ 577.60356 248.4
[M+HCOO]- 639.60450 295.3
[M+CH3COO]- 653.62015 260.5
[M+Na-2H]- 615.58097 247.3
[M]+ 594.60575 246.8
[M]- 594.60685 246.8
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.