CID 71950

Ambicromil

Structural Information

Molecular Formula

C₁₇H₁₂O₈

SMILES

CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(O2)C(=O)O

InChI

InChI=1S/C17H12O8/c1-2-3-7-14-8(10(18)5-12(24-14)16(20)21)4-9-11(19)6-13(17(22)23)25-15(7)9/h4-6H,2-3H2,1H3,(H,20,21)(H,22,23)

InChIKey

WEQNUNAIQXHGHB-UHFFFAOYSA-N

Compound name

4,6-dioxo-10-propylpyrano[3,2-g]chromene-2,8-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 435
Patents: 344.05322 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	345.060496	170.7
[M+Na]+	367.042438	182.3
[M-H]-	343.045944	176.7
[M+NH4]+	362.087043	182.4
[M+K]+	383.016378	181.8
[M+H-H2O]+	327.050480	163.4
[M+HCOO]-	389.051421	188.5
[M+CH3COO]-	403.067071	210.6
[M+Na-2H]-	365.027886	176.5
[M]+	344.05267142	179.9
[M]-	344.05376858	179.9

Literature stripe

literature stripe

Patent stripe

patents stripe