CID 5361226

N-cyclohexyl-n-((7-hydroxy-4-methyl-2-oxo-2h-1-benzopyran-8-yl)methyl)-beta-alanine hcl

Structural Information

Molecular Formula
C20H25NO5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN(CCC(=O)O)C3CCCCC3)O
InChI
InChI=1S/C20H25NO5/c1-13-11-19(25)26-20-15(13)7-8-17(22)16(20)12-21(10-9-18(23)24)14-5-3-2-4-6-14/h7-8,11,14,22H,2-6,9-10,12H2,1H3,(H,23,24)
InChIKey
FBGXDSVQVGZXFE-UHFFFAOYSA-N
Compound name
3-[cyclohexyl-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.17328 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18056 183.9
[M+Na]+ 382.16250 187.9
[M-H]- 358.16600 189.9
[M+NH4]+ 377.20710 194.8
[M+K]+ 398.13644 186.0
[M+H-H2O]+ 342.17054 175.3
[M+HCOO]- 404.17148 199.4
[M+CH3COO]- 418.18713 217.4
[M+Na-2H]- 380.14795 184.8
[M]+ 359.17273 183.7
[M]- 359.17383 183.7
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.