CID 58619080

1858273-56-9

Structural Information

Molecular Formula
C22H27NO5
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-20(24)25)13-16-9-11-19(12-10-16)27-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKey
HTZSKDKNNZPVMJ-GOSISDBHSA-N
Compound name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

385.18893 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19621 193.8
[M+Na]+ 408.17815 196.1
[M-H]- 384.18165 198.1
[M+NH4]+ 403.22275 203.7
[M+K]+ 424.15209 193.9
[M+H-H2O]+ 368.18619 185.1
[M+HCOO]- 430.18713 211.8
[M+CH3COO]- 444.20278 219.3
[M+Na-2H]- 406.16360 194.5
[M]+ 385.18838 196.6
[M]- 385.18948 196.6
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