CID 9926867

Calothrixin a

Structural Information

Molecular Formula
C19H10N2O3
SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=O)C4=C(C3=O)C=[N+](C5=CC=CC=C54)[O-]
InChI
InChI=1S/C19H10N2O3/c22-18-12-9-21(24)14-8-4-2-6-11(14)15(12)19(23)17-16(18)10-5-1-3-7-13(10)20-17/h1-9,20H
InChIKey
CMDAFIAGTOCRGL-UHFFFAOYSA-N
Compound name
20-oxido-10-aza-20-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

19
Patents

314.06915 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07643 170.3
[M+Na]+ 337.05837 181.4
[M-H]- 313.06187 173.6
[M+NH4]+ 332.10297 186.1
[M+K]+ 353.03231 168.8
[M+H-H2O]+ 297.06641 166.0
[M+HCOO]- 359.06735 186.2
[M+CH3COO]- 373.08300 197.4
[M+Na-2H]- 335.04382 179.0
[M]+ 314.06860 169.4
[M]- 314.06970 169.4
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