CID 111082

5545-52-8

Structural Information

Molecular Formula
C16H21NO6
SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)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
HLSLRFBLVZUVIE-LBPRGKRZSA-N
Compound name
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

420
Patents

323.1369 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14418 174.4
[M+Na]+ 346.12612 177.5
[M-H]- 322.12962 175.9
[M+NH4]+ 341.17072 187.0
[M+K]+ 362.10006 177.4
[M+H-H2O]+ 306.13416 167.5
[M+HCOO]- 368.13510 192.6
[M+CH3COO]- 382.15075 205.9
[M+Na-2H]- 344.11157 175.3
[M]+ 323.13635 177.5
[M]- 323.13745 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