CID 378987

Nsc662579

Structural Information

Molecular Formula
C18H13NO4
SMILES
CCC1=C(C2=C(C(=O)N1)OC3=CC4=CC=CC=C4C=C32)C(=O)O
InChI
InChI=1S/C18H13NO4/c1-2-12-15(18(21)22)14-11-7-9-5-3-4-6-10(9)8-13(11)23-16(14)17(20)19-12/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
InChIKey
YMEIBEYKNUUBDD-UHFFFAOYSA-N
Compound name
13-ethyl-15-oxo-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaene-12-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.08447 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09175 167.3
[M+Na]+ 330.07369 180.2
[M-H]- 306.07719 172.4
[M+NH4]+ 325.11829 183.6
[M+K]+ 346.04763 175.0
[M+H-H2O]+ 290.08173 160.6
[M+HCOO]- 352.08267 186.4
[M+CH3COO]- 366.09832 179.9
[M+Na-2H]- 328.05914 173.9
[M]+ 307.08392 173.4
[M]- 307.08502 173.4
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.