CID 40423370

1003005-46-6

Structural Information

Molecular Formula
C15H21NO5
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)O)CC(=O)O
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-11(9-13(18)19)8-10-4-6-12(17)7-5-10/h4-7,11,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKey
HGENLNONQYCKJV-LLVKDONJSA-N
Compound name
(3R)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.14197 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 168.8
[M+Na]+ 318.13119 172.8
[M-H]- 294.13469 169.3
[M+NH4]+ 313.17579 182.3
[M+K]+ 334.10513 171.5
[M+H-H2O]+ 278.13923 162.5
[M+HCOO]- 340.14017 186.3
[M+CH3COO]- 354.15582 200.3
[M+Na-2H]- 316.11664 169.9
[M]+ 295.14142 169.9
[M]- 295.14252 169.9
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

No patent data available for this compound.