CID 3040464

Kwd2057

Structural Information

Molecular Formula
C18H27NO5
SMILES
CCC(=O)OC1=CC(=CC(=C1)C(CNC(C)(C)C)O)OC(=O)CC
InChI
InChI=1S/C18H27NO5/c1-6-16(21)23-13-8-12(15(20)11-19-18(3,4)5)9-14(10-13)24-17(22)7-2/h8-10,15,19-20H,6-7,11H2,1-5H3
InChIKey
MQYRDZBXGQXLSR-UHFFFAOYSA-N
Compound name
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-propanoyloxyphenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

337.18893 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19621 181.4
[M+Na]+ 360.17815 185.5
[M-H]- 336.18165 183.2
[M+NH4]+ 355.22275 194.3
[M+K]+ 376.15209 184.5
[M+H-H2O]+ 320.18619 174.7
[M+HCOO]- 382.18713 199.4
[M+CH3COO]- 396.20278 212.8
[M+Na-2H]- 358.16360 180.9
[M]+ 337.18838 185.9
[M]- 337.18948 185.9
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

patents stripe