CID 5051718

125440-91-7

Structural Information

Molecular Formula
C18H15NO9
SMILES
C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)OC4=CC(=O)C=CC4=N2
InChI
InChI=1S/C18H15NO9/c20-7-1-3-9-11(5-7)27-12-6-8(2-4-10(12)19-9)26-18-15(23)13(21)14(22)16(28-18)17(24)25/h1-6,13-16,18,21-23H,(H,24,25)
InChIKey
GAWFFHQPERAPGH-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(7-oxophenoxazin-3-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.07468 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08196 183.7
[M+Na]+ 412.06390 191.3
[M-H]- 388.06740 187.7
[M+NH4]+ 407.10850 190.0
[M+K]+ 428.03784 190.9
[M+H-H2O]+ 372.07194 174.7
[M+HCOO]- 434.07288 193.0
[M+CH3COO]- 448.08853 214.9
[M+Na-2H]- 410.04935 187.3
[M]+ 389.07413 185.9
[M]- 389.07523 185.9
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

patents stripe