CID 9882138

Boc-l-phenylalanine methyl ester

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKey
SDSWSVBXRBXPRL-LBPRGKRZSA-N
Compound name
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

463
Patents

279.14706 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 166.2
[M+Na]+ 302.13628 170.5
[M-H]- 278.13978 169.3
[M+NH4]+ 297.18088 181.8
[M+K]+ 318.11022 170.2
[M+H-H2O]+ 262.14432 159.5
[M+HCOO]- 324.14526 186.7
[M+CH3COO]- 338.16091 200.9
[M+Na-2H]- 300.12173 168.9
[M]+ 279.14651 169.3
[M]- 279.14761 169.3
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