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

12
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

literature stripe

Patent stripe

patents stripe