CID 16076675

N1-(2,2-diphenylethyl)-n2-[(1s,2s,3s,5r)-2,6,6-trimethylnorpinan-3-yl]propane-1,2-diamine

Structural Information

Molecular Formula
C27H38N2
SMILES
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1NC(C)CNCC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H38N2/c1-19(29-26-16-23-15-25(20(26)2)27(23,3)4)17-28-18-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20,23-26,28-29H,15-18H2,1-4H3/t19?,20-,23+,25-,26-/m0/s1
InChIKey
BDSMUBKQTRNHAH-NHGNCEMNSA-N
Compound name
1-N-(2,2-diphenylethyl)-2-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]propane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.3035 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.31078 212.4
[M+Na]+ 413.29272 211.6
[M-H]- 389.29622 215.0
[M+NH4]+ 408.33732 222.1
[M+K]+ 429.26666 209.6
[M+H-H2O]+ 373.30076 197.6
[M+HCOO]- 435.30170 222.0
[M+CH3COO]- 449.31735 217.2
[M+Na-2H]- 411.27817 214.5
[M]+ 390.30295 220.6
[M]- 390.30405 220.6
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.