CID 66553680

Rel-deschloro hapalindole i

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]+ 303.18556 183.3
[M+Na]+ 325.16750 196.3
[M-H]- 301.17100 184.6
[M+NH4]+ 320.21210 202.8
[M+K]+ 341.14144 177.8
[M+H-H2O]+ 285.17554 174.2
[M+HCOO]- 347.17648 194.5
[M+CH3COO]- 361.19213 208.0
[M+Na-2H]- 323.15295 187.6
[M]+ 302.17773 175.2
[M]- 302.17883 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.