CID 54752923

Chebi:211988

Structural Information

Molecular Formula
C21H25ClN2
SMILES
C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1N=C)C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C
InChI
InChI=1S/C21H25ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,5,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1
InChIKey
WLYRDDVNMIRJMV-DJNKVENRSA-N
Compound name
N-[(2R,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.17062 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17790 181.9
[M+Na]+ 363.15984 193.2
[M-H]- 339.16334 186.1
[M+NH4]+ 358.20444 204.7
[M+K]+ 379.13378 183.9
[M+H-H2O]+ 323.16788 174.9
[M+HCOO]- 385.16882 193.5
[M+CH3COO]- 399.18447 192.7
[M+Na-2H]- 361.14529 184.9
[M]+ 340.17007 183.8
[M]- 340.17117 183.8
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.