CID 16076627

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

Structural Information

Molecular Formula
C33H66N4
SMILES
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)NCCN[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C
InChI
InChI=1S/C33H66N4/c1-9-13-15-27(11-3)21-36-23-33(8,24-37(25-36)22-28(12-4)16-14-10-2)35-18-17-34-31-20-29-19-30(26(31)5)32(29,6)7/h26-31,34-35H,9-25H2,1-8H3/t26-,27?,28?,29+,30-,31-,33?/m0/s1
InChIKey
CSAYCEFAYCMLRE-LESCVNRKSA-N
Compound name
N'-[1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]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 261.6
[M+Na]+ 541.51797 256.3
[M-H]- 517.52147 255.8
[M+NH4]+ 536.56257 266.0
[M+K]+ 557.49191 254.1
[M+H-H2O]+ 501.52601 246.8
[M+HCOO]- 563.52695 260.3
[M+CH3COO]- 577.54260 265.1
[M+Na-2H]- 539.50342 254.8
[M]+ 518.52820 271.6
[M]- 518.52930 271.6
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.