CID 131752402

5-amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(COC)O)C
InChI
InChI=1S/C16H21NO5/c1-16(2)7-12(20)14-13(22-16)5-4-10(15(14)17)11(19)6-9(18)8-21-3/h4-5,9,18H,6-8,17H2,1-3H3
InChIKey
NOROKJIAOJKYOE-UHFFFAOYSA-N
Compound name
5-amino-6-(3-hydroxy-4-methoxybutanoyl)-2,2-dimethyl-3H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14197 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.149246 170.1
[M+Na]+ 330.131188 176.9
[M-H]- 306.134694 173.4
[M+NH4]+ 325.175793 185.7
[M+K]+ 346.105128 176.0
[M+H-H2O]+ 290.139230 164.3
[M+HCOO]- 352.140171 186.4
[M+CH3COO]- 366.155821 207.9
[M+Na-2H]- 328.116636 172.1
[M]+ 307.14142142 172.1
[M]- 307.14251858 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.