CID 90234

N-((1,1-dimethylethoxy)carbonyl)-o-(phenylmethyl)-l-serine

Structural Information

Molecular Formula
C15H21NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
DMBKPDOAQVGTST-LBPRGKRZSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3209
Patents

295.14197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 169.0
[M+Na]+ 318.13119 172.6
[M-H]- 294.13469 170.6
[M+NH4]+ 313.17579 183.0
[M+K]+ 334.10513 172.0
[M+H-H2O]+ 278.13923 162.2
[M+HCOO]- 340.14017 188.1
[M+CH3COO]- 354.15582 201.3
[M+Na-2H]- 316.11664 171.3
[M]+ 295.14142 171.6
[M]- 295.14252 171.6
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