CID 130919

Auranthine

Structural Information

Molecular Formula
C19H14N4O2
SMILES
C1CC2=NC3=CC=CC=C3C(=O)N2C4=NC5=CC=CC=C5C(=O)NC41
InChI
InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)
InChIKey
QSYOIPMDADNFRO-UHFFFAOYSA-N
Compound name
2,10,15,23-tetrazapentacyclo[12.9.0.02,11.04,9.017,22]tricosa-1(23),4,6,8,10,17,19,21-octaene-3,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

38
Patents

330.11166 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11894 179.0
[M+Na]+ 353.10088 189.8
[M-H]- 329.10438 181.5
[M+NH4]+ 348.14548 190.3
[M+K]+ 369.07482 185.1
[M+H-H2O]+ 313.10892 168.5
[M+HCOO]- 375.10986 190.1
[M+CH3COO]- 389.12551 187.8
[M+Na-2H]- 351.08633 187.1
[M]+ 330.11111 175.3
[M]- 330.11221 175.3
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