CID 12444819

2896-91-5

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CC[C@@]12CCCN(C1)CCC3=C([C@@H](C2)C(=O)OC)NC4=CC=CC=C34
InChI
InChI=1S/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1
InChIKey
JFLTVMWSBAMWAW-UTKZUKDTSA-N
Compound name
methyl (13R,15S)-15-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

340.2151 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.222376 205.5
[M+Na]+ 363.204318 203.0
[M-H]- 339.207824 203.6
[M+NH4]+ 358.248923 203.8
[M+K]+ 379.178258 202.7
[M+H-H2O]+ 323.212360 195.2
[M+HCOO]- 385.213301 204.3
[M+CH3COO]- 399.228951 204.7
[M+Na-2H]- 361.189766 205.1
[M]+ 340.21455142 203.9
[M]- 340.21564858 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe