CID 48690

66968-01-2

Structural Information

Molecular Formula
C33H68N2O
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CC(C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)O)(C)C
InChI
InChI=1S/C33H68N2O/c1-25-15-13-21-32(5,6)30(25)19-17-27(3)34(9,10)23-29(36)24-35(11,12)28(4)18-20-31-26(2)16-14-22-33(31,7)8/h25-31,36H,13-24H2,1-12H3/q+2
InChIKey
CJVVGIZRCQBPRO-UHFFFAOYSA-N
Compound name
[3-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]-2-hydroxypropyl]-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.53317 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.54045 223.1
[M+Na]+ 531.52239 219.5
[M-H]- 507.52589 227.2
[M+NH4]+ 526.56699 233.8
[M+K]+ 547.49633 206.9
[M+H-H2O]+ 491.53043 222.7
[M+HCOO]- 553.53137 229.0
[M+CH3COO]- 567.54702 247.7
[M+Na-2H]- 529.50784 222.0
[M]+ 508.53262 218.2
[M]- 508.53372 218.2
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.