CID 1581888

7536-58-5

Structural Information

Molecular Formula
C16H21NO6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKey
SOHLZANWVLCPHK-LBPRGKRZSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

2118
Patents

323.1369 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.144176 174.4
[M+Na]+ 346.126118 177.5
[M-H]- 322.129624 175.9
[M+NH4]+ 341.170723 187.0
[M+K]+ 362.100058 177.4
[M+H-H2O]+ 306.134160 167.5
[M+HCOO]- 368.135101 192.6
[M+CH3COO]- 382.150751 205.9
[M+Na-2H]- 344.111566 175.3
[M]+ 323.13635142 177.5
[M]- 323.13744858 177.5
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