CID 17999365

718608-08-3

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)COCC1=CC=CC=C1
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(9-14(18)19)11-21-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
BNSXKDBZQDOLAL-ZDUSSCGKSA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

309.15762 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16490 172.8
[M+Na]+ 332.14684 179.8
[M+NH4]+ 327.19144 176.9
[M+K]+ 348.12078 177.1
[M-H]- 308.15034 171.2
[M+Na-2H]- 330.13229 175.2
[M]+ 309.15707 172.9
[M]- 309.15817 172.9
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

patents stripe