CID 5488563

Mycochromone

Structural Information

Molecular Formula
C16H14O7
SMILES
COC(=O)C(C1=C(OC2=CC=CC(=C2C1=O)O)C=C)C(=O)OC
InChI
InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3
InChIKey
CJFIRBOMWZKLHJ-UHFFFAOYSA-N
Compound name
dimethyl 2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

318.07394 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 165.7
[M+Na]+ 341.06316 174.4
[M-H]- 317.06666 170.3
[M+NH4]+ 336.10776 179.3
[M+K]+ 357.03710 174.0
[M+H-H2O]+ 301.07120 159.0
[M+HCOO]- 363.07214 184.5
[M+CH3COO]- 377.08779 205.7
[M+Na-2H]- 339.04861 168.1
[M]+ 318.07339 172.6
[M]- 318.07449 172.6
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