CID 208848

Kwd2085

Structural Information

Molecular Formula
C22H35NO5
SMILES
CC(C)(C)C(=O)OC1=CC(=CC(=C1)C(CNC(C)(C)C)O)OC(=O)C(C)(C)C
InChI
InChI=1S/C22H35NO5/c1-20(2,3)18(25)27-15-10-14(17(24)13-23-22(7,8)9)11-16(12-15)28-19(26)21(4,5)6/h10-12,17,23-24H,13H2,1-9H3
InChIKey
VJJOKWOJJZKXNV-UHFFFAOYSA-N
Compound name
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

393.25153 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.25881 194.5
[M+Na]+ 416.24075 197.8
[M-H]- 392.24425 196.3
[M+NH4]+ 411.28535 205.5
[M+K]+ 432.21469 197.5
[M+H-H2O]+ 376.24879 188.8
[M+HCOO]- 438.24973 208.2
[M+CH3COO]- 452.26538 224.3
[M+Na-2H]- 414.22620 195.1
[M]+ 393.25098 199.4
[M]- 393.25208 199.4
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