CID 16076616

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

Structural Information

Molecular Formula
C28H40N2
SMILES
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NC(C)CNCCC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H40N2/c1-20(30-27-18-24-17-26(21(27)2)28(24,3)4)19-29-16-15-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24-27,29-30H,15-19H2,1-4H3/t20?,21-,24+,26-,27-/m1/s1
InChIKey
ULUICQIYJMQQSU-WBVRLONNSA-N
Compound name
1-N-(3,3-diphenylpropyl)-2-N-[(1R,2R,3R,5S)-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

404.31915 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.32643 216.9
[M+Na]+ 427.30837 215.7
[M-H]- 403.31187 219.3
[M+NH4]+ 422.35297 226.0
[M+K]+ 443.28231 213.5
[M+H-H2O]+ 387.31641 201.9
[M+HCOO]- 449.31735 226.2
[M+CH3COO]- 463.33300 221.2
[M+Na-2H]- 425.29382 218.5
[M]+ 404.31860 225.4
[M]- 404.31970 225.4
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.