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 185.7
[M+Na]+ 412.06390 198.0
[M+NH4]+ 407.10850 189.6
[M+K]+ 428.03784 195.8
[M-H]- 388.06740 188.7
[M+Na-2H]- 410.04935 186.3
[M]+ 389.07413 188.0
[M]- 389.07523 188.0
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