CID 40428255

945669-52-3

Structural Information

Molecular Formula
C23H29NO5
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)OCC2=CC=CC=C2
InChI
InChI=1S/C23H29NO5/c1-15-11-18(28-14-17-9-7-6-8-10-17)12-16(2)19(15)13-20(21(25)26)24-22(27)29-23(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKey
PPHUBXYIEQFLGO-FQEVSTJZSA-N
Compound name
(2S)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

399.20456 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 197.5
[M+Na]+ 422.19378 201.2
[M-H]- 398.19728 202.4
[M+NH4]+ 417.23838 207.4
[M+K]+ 438.16772 199.1
[M+H-H2O]+ 382.20182 189.1
[M+HCOO]- 444.20276 215.1
[M+CH3COO]- 458.21841 224.9
[M+Na-2H]- 420.17923 196.4
[M]+ 399.20401 201.5
[M]- 399.20511 201.5
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