CID 3061007

1,3-pyrimidinedipropionic acid, hexahydro-5-(p-methoxybenzylidene)-2,4,6-trioxo-, dipotassium salt

Structural Information

Molecular Formula
C18H18N2O8
SMILES
COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C18H18N2O8/c1-28-12-4-2-11(3-5-12)10-13-16(25)19(8-6-14(21)22)18(27)20(17(13)26)9-7-15(23)24/h2-5,10H,6-9H2,1H3,(H,21,22)(H,23,24)
InChIKey
MWTHJHWISIQSHF-UHFFFAOYSA-N
Compound name
3-[3-(2-carboxyethyl)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.10632 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11360 183.9
[M+Na]+ 413.09554 190.1
[M-H]- 389.09904 185.1
[M+NH4]+ 408.14014 190.8
[M+K]+ 429.06948 187.0
[M+H-H2O]+ 373.10358 175.2
[M+HCOO]- 435.10452 197.4
[M+CH3COO]- 449.12017 217.6
[M+Na-2H]- 411.08099 180.8
[M]+ 390.10577 185.9
[M]- 390.10687 185.9
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.