CID 44257518

5-methoxyvestitol

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3OC)O)OC2)O

InChI

InChI=1S/C17H18O5/c1-20-12-3-4-13(15(19)8-12)10-5-14-16(21-2)6-11(18)7-17(14)22-9-10/h3-4,6-8,10,18-19H,5,9H2,1-2H3

InChIKey

IIGJRKXUKWYUHK-UHFFFAOYSA-N

Compound name

3-(2-hydroxy-4-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 302.11542 Da
Monoisotopic Mass: 2.9
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]+	303.122696	167.6
[M+Na]+	325.104638	175.6
[M-H]-	301.108144	173.7
[M+NH4]+	320.149243	181.4
[M+K]+	341.078578	173.4
[M+H-H2O]+	285.112680	160.0
[M+HCOO]-	347.113621	184.8
[M+CH3COO]-	361.129271	201.3
[M+Na-2H]-	323.090086	171.8
[M]+	302.11487142	169.8
[M]-	302.11596858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe