CID 42636938

(-)-dibromophakellin

Structural Information

Molecular Formula
C11H11Br2N5O
SMILES
C1C[C@@]23[C@@H](N=C(N2)N)N4C(=CC(=C4Br)Br)C(=O)N3C1
InChI
InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m0/s1
InChIKey
MKCFBJDWCJAOTN-GXSJLCMTSA-N
Compound name
(1R,5S)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5
Patents

386.93304 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.94032 160.7
[M+Na]+ 409.92226 172.9
[M-H]- 385.92576 166.1
[M+NH4]+ 404.96686 180.1
[M+K]+ 425.89620 158.5
[M+H-H2O]+ 369.93030 169.0
[M+HCOO]- 431.93124 171.4
[M+CH3COO]- 445.94689 173.0
[M+Na-2H]- 407.90771 163.2
[M]+ 386.93249 192.0
[M]- 386.93359 192.0
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