CID 16076384

4-[2-[2-[[(1s,2r,5s)-6,6-dimethylnorpinan-2-yl]methylamino]propylamino]ethyl]phenol

Structural Information

Molecular Formula
C21H34N2O
SMILES
CC(CNCCC1=CC=C(C=C1)O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C
InChI
InChI=1S/C21H34N2O/c1-15(13-22-11-10-16-4-8-19(24)9-5-16)23-14-17-6-7-18-12-20(17)21(18,2)3/h4-5,8-9,15,17-18,20,22-24H,6-7,10-14H2,1-3H3/t15?,17-,18-,20-/m0/s1
InChIKey
VFYILMQSBXXISR-VMWYXVBHSA-N
Compound name
4-[2-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]propylamino]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.26712 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.27440 196.8
[M+Na]+ 353.25634 197.1
[M-H]- 329.25984 195.9
[M+NH4]+ 348.30094 208.9
[M+K]+ 369.23028 196.1
[M+H-H2O]+ 313.26438 184.7
[M+HCOO]- 375.26532 206.8
[M+CH3COO]- 389.28097 223.0
[M+Na-2H]- 351.24179 200.7
[M]+ 330.26657 206.2
[M]- 330.26767 206.2
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.