CID 5359551

Esculamine

Structural Information

Molecular Formula

C₁₅H₁₉NO₆

SMILES

CC1=CC(=O)OC2=C(C(=C(C=C12)O)O)CN(CCO)CCO

InChI

InChI=1S/C15H19NO6/c1-9-6-13(20)22-15-10(9)7-12(19)14(21)11(15)8-16(2-4-17)3-5-18/h6-7,17-19,21H,2-5,8H2,1H3

InChIKey

VQSXXDXNONIOGW-UHFFFAOYSA-N

Compound name

8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 44
Patents: 309.12125 Da
Monoisotopic Mass: -0.4
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]+	310.128526	168.6
[M+Na]+	332.110468	176.5
[M-H]-	308.113974	170.6
[M+NH4]+	327.155073	181.4
[M+K]+	348.084408	174.7
[M+H-H2O]+	292.118510	161.8
[M+HCOO]-	354.119451	186.8
[M+CH3COO]-	368.135101	204.3
[M+Na-2H]-	330.095916	172.2
[M]+	309.12070142	173.2
[M]-	309.12179858	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe