CID 7019889

82038-34-4

Structural Information

Molecular Formula
C15H21NO5
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16(4)12(13(18)19)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKey
APVBZIOLJVJCLT-LBPRGKRZSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

295.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 167.6
[M+Na]+ 318.13119 171.9
[M-H]- 294.13469 169.7
[M+NH4]+ 313.17579 181.8
[M+K]+ 334.10513 172.1
[M+H-H2O]+ 278.13923 161.4
[M+HCOO]- 340.14017 185.7
[M+CH3COO]- 354.15582 203.6
[M+Na-2H]- 316.11664 168.2
[M]+ 295.14142 170.1
[M]- 295.14252 170.1
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