CID 71509

Cyheptropine

Structural Information

Molecular Formula
C24H27NO2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3C4=CC=CC=C4CCC5=CC=CC=C35
InChI
InChI=1S/C24H27NO2/c1-25-18-12-13-19(25)15-20(14-18)27-24(26)23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?
InChIKey
NAWCPJNPSJBJGQ-YOFSQIOKSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

361.2042 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.21148 188.3
[M+Na]+ 384.19342 192.7
[M-H]- 360.19692 194.9
[M+NH4]+ 379.23802 203.7
[M+K]+ 400.16736 189.1
[M+H-H2O]+ 344.20146 181.4
[M+HCOO]- 406.20240 199.9
[M+CH3COO]- 420.21805 196.5
[M+Na-2H]- 382.17887 188.3
[M]+ 361.20365 183.0
[M]- 361.20475 183.0
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.