CID 14410547

126800-59-7

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OC)CC(=O)O
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-12(10-14(18)19)9-11-5-7-13(21-4)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
KZXRAYHRGMMYMD-LBPRGKRZSA-N
Compound name
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

309.15762 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16490 173.0
[M+Na]+ 332.14684 177.0
[M-H]- 308.15034 174.7
[M+NH4]+ 327.19144 186.6
[M+K]+ 348.12078 176.3
[M+H-H2O]+ 292.15488 166.3
[M+HCOO]- 354.15582 191.7
[M+CH3COO]- 368.17147 205.6
[M+Na-2H]- 330.13229 174.1
[M]+ 309.15707 176.4
[M]- 309.15817 176.4
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