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]+ 338.196206 181.4
[M+Na]+ 360.178148 185.5
[M-H]- 336.181654 183.2
[M+NH4]+ 355.222753 194.3
[M+K]+ 376.152088 184.5
[M+H-H2O]+ 320.186190 174.7
[M+HCOO]- 382.187131 199.4
[M+CH3COO]- 396.202781 212.8
[M+Na-2H]- 358.163596 180.9
[M]+ 337.18838142 185.9
[M]- 337.18947858 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