CID 7019889

Boc-metyr-oh

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

55
Patents

295.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.149246 167.6
[M+Na]+ 318.131188 171.9
[M-H]- 294.134694 169.7
[M+NH4]+ 313.175793 181.8
[M+K]+ 334.105128 172.1
[M+H-H2O]+ 278.139230 161.4
[M+HCOO]- 340.140171 185.7
[M+CH3COO]- 354.155821 203.6
[M+Na-2H]- 316.116636 168.2
[M]+ 295.14142142 170.1
[M]- 295.14251858 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