CID 59164841

Methyl (2s)-2-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-5-oxo-5-{4-[(phenylmethyl)oxy]phenyl}pentanoate

Structural Information

Molecular Formula
C24H29NO6
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C24H29NO6/c1-24(2,3)31-23(28)25-20(22(27)29-4)14-15-21(26)18-10-12-19(13-11-18)30-16-17-8-6-5-7-9-17/h5-13,20H,14-16H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKey
RKMYDRDNGPTPFD-FQEVSTJZSA-N
Compound name
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

427.1995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20678 203.8
[M+Na]+ 450.18872 205.5
[M-H]- 426.19222 209.2
[M+NH4]+ 445.23332 212.4
[M+K]+ 466.16266 204.5
[M+H-H2O]+ 410.19676 194.5
[M+HCOO]- 472.19770 222.0
[M+CH3COO]- 486.21335 229.1
[M+Na-2H]- 448.17417 203.0
[M]+ 427.19895 209.1
[M]- 427.20005 209.1
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