CID 48835

67011-28-3

Structural Information

Molecular Formula
C36H72N4O2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CC(=O)NCCNC(=O)C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C36H70N4O2/c1-27-15-13-21-35(5,6)31(27)19-17-29(3)39(9,10)25-33(41)37-23-24-38-34(42)26-40(11,12)30(4)18-20-32-28(2)16-14-22-36(32,7)8/h27-32H,13-26H2,1-12H3/p+2
InChIKey
LAYJAQJZLWGYOM-UHFFFAOYSA-P
Compound name
[2-[2-[[2-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.56555 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.57283 238.9
[M+Na]+ 615.55477 294.0
[M-H]- 591.55827 287.4
[M+NH4]+ 610.59937 288.6
[M+K]+ 631.52871 221.4
[M+H-H2O]+ 575.56281 237.9
[M+HCOO]- 637.56375 296.2
[M+CH3COO]- 651.57940 267.0
[M+Na-2H]- 613.54022 238.1
[M]+ 592.56500 274.5
[M]- 592.56610 274.5
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.