CID 16076464

N'-[1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-yl]-n-[[(1s,2r,5s)-6,6-dimethylnorpinan-2-yl]methyl]ethane-1,2-diamine

Structural Information

Molecular Formula
C33H66N4
SMILES
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)NCCNC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C
InChI
InChI=1S/C33H66N4/c1-8-12-14-27(10-3)22-36-24-33(7,25-37(26-36)23-28(11-4)15-13-9-2)35-19-18-34-21-29-16-17-30-20-31(29)32(30,5)6/h27-31,34-35H,8-26H2,1-7H3/t27?,28?,29-,30-,31-,33?/m0/s1
InChIKey
XIMCJIZWNSFYRH-HAQBZEHLSA-N
Compound name
N'-[1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-yl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.52875 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.53603 260.3
[M+Na]+ 541.51797 254.2
[M-H]- 517.52147 254.2
[M+NH4]+ 536.56257 264.4
[M+K]+ 557.49191 252.0
[M+H-H2O]+ 501.52601 245.1
[M+HCOO]- 563.52695 259.1
[M+CH3COO]- 577.54260 263.9
[M+Na-2H]- 539.50342 254.3
[M]+ 518.52820 270.0
[M]- 518.52930 270.0
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.