CID 16076629

N-(4-phenylbutyl)-n'-[(1s,2s,3s,5r)-2,6,6-trimethylnorpinan-3-yl]ethane-1,2-diamine

Structural Information

Molecular Formula
C22H36N2
SMILES
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1NCCNCCCCC3=CC=CC=C3
InChI
InChI=1S/C22H36N2/c1-17-20-15-19(22(20,2)3)16-21(17)24-14-13-23-12-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,17,19-21,23-24H,7-8,11-16H2,1-3H3/t17-,19+,20-,21-/m0/s1
InChIKey
BOMNPGRSAQGTGX-NRDMVMEKSA-N
Compound name
N-(4-phenylbutyl)-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

328.28784 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.29512 195.2
[M+Na]+ 351.27706 196.2
[M-H]- 327.28056 195.6
[M+NH4]+ 346.32166 208.4
[M+K]+ 367.25100 194.4
[M+H-H2O]+ 311.28510 182.7
[M+HCOO]- 373.28604 207.4
[M+CH3COO]- 387.30169 225.2
[M+Na-2H]- 349.26251 200.2
[M]+ 328.28729 205.9
[M]- 328.28839 205.9
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.