CID 3077806

Brn 4274480

Structural Information

Molecular Formula
C20H16N2O4S
SMILES
C1C2=C3C4=C(C=C(C=C4)C5=CC=C(C=C5)O)NNC3=COC2C=CS1(=O)=O
InChI
InChI=1S/C20H16N2O4S/c23-14-4-1-12(2-5-14)13-3-6-15-17(9-13)21-22-18-10-26-19-7-8-27(24,25)11-16(19)20(15)18/h1-10,19,21-23H,11H2
InChIKey
RRWXRQGUWDNKAQ-UHFFFAOYSA-N
Compound name
4-(4,4-dioxo-8-oxa-4lambda6-thia-11,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1,5,9,13(18),14,16-hexaen-15-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.08307 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09035 182.6
[M+Na]+ 403.07229 192.0
[M-H]- 379.07579 185.7
[M+NH4]+ 398.11689 193.5
[M+K]+ 419.04623 185.3
[M+H-H2O]+ 363.08033 173.4
[M+HCOO]- 425.08127 188.0
[M+CH3COO]- 439.09692 190.8
[M+Na-2H]- 401.05774 189.4
[M]+ 380.08252 181.3
[M]- 380.08362 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.