CID 66553680

Chembl2071355

Structural Information

Molecular Formula
C21H22N2
SMILES
C[C@@]1(CC[C@H]2C(=C1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C
InChI
InChI=1S/C21H22N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,23H,1,10-11H2,2-4H3/t15-,21-/m0/s1
InChIKey
OKONSTCTTRLPOR-BTYIYWSLSA-N
Compound name
(4R,7R)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,9(16),10,12-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.17828 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.185556 183.3
[M+Na]+ 325.167498 196.3
[M-H]- 301.171004 184.6
[M+NH4]+ 320.212103 202.8
[M+K]+ 341.141438 177.8
[M+H-H2O]+ 285.175540 174.2
[M+HCOO]- 347.176481 194.5
[M+CH3COO]- 361.192131 208.0
[M+Na-2H]- 323.152946 187.6
[M]+ 302.17773142 175.2
[M]- 302.17882858 175.2
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

No patent data available for this compound.