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 173.7
[M+Na]+ 332.14684 176.7
[M-H]- 308.15034 175.0
[M+NH4]+ 327.19144 187.0
[M+K]+ 348.12078 176.0
[M+H-H2O]+ 292.15488 166.7
[M+HCOO]- 354.15582 192.4
[M+CH3COO]- 368.17147 204.3
[M+Na-2H]- 330.13229 175.4
[M]+ 309.15707 176.6
[M]- 309.15817 176.6
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