CID 13966242

112772-46-0

Structural Information

Molecular Formula
C16H22N2O7
SMILES
CC(C)(C1=CC(=CC(=C1)OC)OC)OC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C16H22N2O7/c1-16(2,9-5-10(23-3)7-11(6-9)24-4)25-15(22)18-12(14(20)21)8-13(17)19/h5-7,12H,8H2,1-4H3,(H2,17,19)(H,18,22)(H,20,21)/t12-/m0/s1
InChIKey
DSQLGBPZZHEWBL-LBPRGKRZSA-N
Compound name
(2S)-4-amino-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1427 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.149976 179.2
[M+Na]+ 377.131918 182.6
[M-H]- 353.135424 180.6
[M+NH4]+ 372.176523 190.1
[M+K]+ 393.105858 183.4
[M+H-H2O]+ 337.139960 171.9
[M+HCOO]- 399.140901 197.8
[M+CH3COO]- 413.156551 217.2
[M+Na-2H]- 375.117366 178.4
[M]+ 354.14215142 182.7
[M]- 354.14324858 182.7
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

No patent data available for this compound.