CID 6449389

Brn 5646170

Structural Information

Molecular Formula
C20H23N3O5
SMILES
CC1=C(C(=NC(=N1)OC)OC)/C=C/C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C20H23N3O5/c1-13-15(18(26-2)23-20(21-13)28-4)10-11-17(24)22-16(19(25)27-3)12-14-8-6-5-7-9-14/h5-11,16H,12H2,1-4H3,(H,22,24)/b11-10+/t16-/m0/s1
InChIKey
KVZPBKCFMPTVEI-OFAQMXQXSA-N
Compound name
methyl (2S)-2-[[(E)-3-(2,4-dimethoxy-6-methylpyrimidin-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.16376 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17104 191.7
[M+Na]+ 408.15298 197.0
[M-H]- 384.15648 195.5
[M+NH4]+ 403.19758 199.9
[M+K]+ 424.12692 194.4
[M+H-H2O]+ 368.16102 181.1
[M+HCOO]- 430.16196 210.9
[M+CH3COO]- 444.17761 222.5
[M+Na-2H]- 406.13843 191.8
[M]+ 385.16321 197.1
[M]- 385.16431 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.