CID 48639

66967-72-4

Structural Information

Molecular Formula
C40H80N4O2
SMILES
CC1CCCC(C1CC(C)C[N+](C)(C)CC(=O)NCCCCCCNC(=O)C[N+](C)(C)CC(C)CC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C40H78N4O2/c1-31(25-35-33(3)19-17-21-39(35,5)6)27-43(9,10)29-37(45)41-23-15-13-14-16-24-42-38(46)30-44(11,12)28-32(2)26-36-34(4)20-18-22-40(36,7)8/h31-36H,13-30H2,1-12H3/p+2
InChIKey
MEJRRUMPWBJLIF-UHFFFAOYSA-P
Compound name
[2-[6-[[2-[dimethyl-[2-methyl-3-(2,2,6-trimethylcyclohexyl)propyl]azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-[2-methyl-3-(2,2,6-trimethylcyclohexyl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.6281 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.63538 294.3
[M+Na]+ 671.61732 306.2
[M-H]- 647.62082 299.0
[M+NH4]+ 666.66192 301.4
[M+K]+ 687.59126 302.2
[M+H-H2O]+ 631.62536 283.0
[M+HCOO]- 693.62630 307.6
[M+CH3COO]- 707.64195 278.0
[M+Na-2H]- 669.60277 279.2
[M]+ 648.62755 287.0
[M]- 648.62865 287.0
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.