CID 44504

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

Structural Information

Molecular Formula
C18H25NO5
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)OCC(CNCC(C)C)O)OC
InChI
InChI=1S/C18H25NO5/c1-11(2)8-19-9-13(20)10-23-17-6-14-12(3)5-18(21)24-15(14)7-16(17)22-4/h5-7,11,13,19-20H,8-10H2,1-4H3
InChIKey
JGIUBOVPCCPYIO-UHFFFAOYSA-N
Compound name
6-[2-hydroxy-3-(2-methylpropylamino)propoxy]-7-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]+ 336.180556 179.7
[M+Na]+ 358.162498 186.2
[M-H]- 334.166004 183.6
[M+NH4]+ 353.207103 192.6
[M+K]+ 374.136438 185.2
[M+H-H2O]+ 318.170540 172.1
[M+HCOO]- 380.171481 198.7
[M+CH3COO]- 394.187131 214.8
[M+Na-2H]- 356.147946 181.9
[M]+ 335.17273142 186.4
[M]- 335.17382858 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.