CID 54686376

Nsc119911

Structural Information

Molecular Formula
C16H10O7
SMILES
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)/C=C/C(=O)O)O)O
InChI
InChI=1S/C16H10O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-6,17,21-22H,(H,19,20)/b6-3+
InChIKey
HVUVBNCTBKJHHZ-ZZXKWVIFSA-N
Compound name
(E)-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

314.04266 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04994 164.6
[M+Na]+ 337.03188 175.0
[M-H]- 313.03538 166.8
[M+NH4]+ 332.07648 177.6
[M+K]+ 353.00582 171.6
[M+H-H2O]+ 297.03992 158.3
[M+HCOO]- 359.04086 180.0
[M+CH3COO]- 373.05651 199.8
[M+Na-2H]- 335.01733 169.5
[M]+ 314.04211 167.7
[M]- 314.04321 167.7
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.