CID 44502

Coumarin, 7-(2-hydroxy-3-isobutylaminopropoxy)-6-methoxy-4-methyl-, hydrochloride

Structural Information

Molecular Formula
C18H25NO5
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)OC)OCC(CNCC(C)C)O
InChI
InChI=1S/C18H25NO5/c1-11(2)8-19-9-13(20)10-23-17-7-15-14(6-16(17)22-4)12(3)5-18(21)24-15/h5-7,11,13,19-20H,8-10H2,1-4H3
InChIKey
NDWQKGQHDUMIKB-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(2-methylpropylamino)propoxy]-6-methoxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.17328 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.18056 179.7
[M+Na]+ 358.16250 186.2
[M-H]- 334.16600 183.6
[M+NH4]+ 353.20710 192.6
[M+K]+ 374.13644 185.2
[M+H-H2O]+ 318.17054 172.1
[M+HCOO]- 380.17148 198.7
[M+CH3COO]- 394.18713 214.8
[M+Na-2H]- 356.14795 181.9
[M]+ 335.17273 186.4
[M]- 335.17383 186.4
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.