CID 77058983

67586-06-5

Structural Information

Molecular Formula
C22H27NO5
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)N(C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H27NO5/c1-22(2,3)28-18-12-10-16(11-13-18)14-19(20(24)25)23(4)21(26)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
InChIKey
OPXMNKFDVDYLGS-IBGZPJMESA-N
Compound name
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.18893 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19621 193.1
[M+Na]+ 408.17815 195.6
[M-H]- 384.18165 198.9
[M+NH4]+ 403.22275 203.6
[M+K]+ 424.15209 194.8
[M+H-H2O]+ 368.18619 184.3
[M+HCOO]- 430.18713 211.6
[M+CH3COO]- 444.20278 222.5
[M+Na-2H]- 406.16360 193.1
[M]+ 385.18838 197.1
[M]- 385.18948 197.1
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.