CID 334704

Marmesin

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

InChI

InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

InChIKey

FWYSBEAFFPBAQU-LBPRGKRZSA-N

Compound name

(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 59
References: 885
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