CID 92201

Columbianetin

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O

InChI

InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1

InChIKey

YRAQEMCYCSSHJG-NSHDSACASA-N

Compound name

(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 26
References: 327
Patents: 246.0892 Da
Monoisotopic Mass: 1.9
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]+	247.09648	151.0
[M+Na]+	269.07842	161.0
[M-H]-	245.08192	157.3
[M+NH4]+	264.12302	169.5
[M+K]+	285.05236	160.0
[M+H-H2O]+	229.08646	146.6
[M+HCOO]-	291.08740	169.0
[M+CH3COO]-	305.10305	191.0
[M+Na-2H]-	267.06387	159.4
[M]+	246.08865	154.9
[M]-	246.08975	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe