CID 3073518

149749-98-4

Structural Information

Molecular Formula
C29H48N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)O[C@H]2[C@H]([C@H]3CC[C@@]2(C3(C)C)C)CN(CC)CC
InChI
InChI=1S/C29H48N2O3/c1-7-10-11-12-15-20-33-25-17-14-13-16-24(25)30-27(32)34-26-22(21-31(8-2)9-3)23-18-19-29(26,6)28(23,4)5/h13-14,16-17,22-23,26H,7-12,15,18-21H2,1-6H3,(H,30,32)/t22-,23+,26-,29-/m0/s1
InChIKey
XGPPLTCBKUUNLL-XZQSQWLPSA-N
Compound name
[(1R,2S,3R,4R)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.3665 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.37378 222.1
[M+Na]+ 495.35572 224.2
[M-H]- 471.35922 227.7
[M+NH4]+ 490.40032 239.6
[M+K]+ 511.32966 220.5
[M+H-H2O]+ 455.36376 215.6
[M+HCOO]- 517.36470 240.1
[M+CH3COO]- 531.38035 247.7
[M+Na-2H]- 493.34117 218.1
[M]+ 472.36595 229.0
[M]- 472.36705 229.0
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.