CID 9817721

Calothrixin b

Structural Information

Molecular Formula
C19H10N2O2
SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=O)C4=C(C3=O)C=NC5=CC=CC=C54
InChI
InChI=1S/C19H10N2O2/c22-18-12-9-20-13-7-3-1-5-10(13)15(12)19(23)17-16(18)11-6-2-4-8-14(11)21-17/h1-9,21H
InChIKey
CCPDIHKLISWESE-UHFFFAOYSA-N
Compound name
10,20-diazapentacyclo[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

22
References

22
Patents

298.07422 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08150 166.5
[M+Na]+ 321.06344 179.0
[M-H]- 297.06694 170.9
[M+NH4]+ 316.10804 184.2
[M+K]+ 337.03738 170.8
[M+H-H2O]+ 281.07148 157.8
[M+HCOO]- 343.07242 183.7
[M+CH3COO]- 357.08807 178.2
[M+Na-2H]- 319.04889 173.9
[M]+ 298.07367 167.9
[M]- 298.07477 167.9
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