CID 169787

Bucumolol

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC1=C2C=CC(=O)OC2=C(C=C1)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3
InChIKey
CIJVBYRUFLGDHY-UHFFFAOYSA-N
Compound name
8-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

3614
Patents

305.16272 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 172.1
[M+Na]+ 328.15194 179.2
[M-H]- 304.15544 176.1
[M+NH4]+ 323.19654 186.4
[M+K]+ 344.12588 177.6
[M+H-H2O]+ 288.15998 165.4
[M+HCOO]- 350.16092 190.8
[M+CH3COO]- 364.17657 207.2
[M+Na-2H]- 326.13739 177.7
[M]+ 305.16217 176.8
[M]- 305.16327 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe