CID 112538

Einecs 263-813-1

Structural Information

Molecular Formula
C25H30N4O10
SMILES
CCCCN1C(=O)C(=C(N(C1=O)CC(=O)O)O)C=CC=CC=C2C(=O)N(C(=O)N(C2=O)CC(=O)O)CCCC
InChI
InChI=1S/C25H30N4O10/c1-3-5-12-26-20(34)16(22(36)28(24(26)38)14-18(30)31)10-8-7-9-11-17-21(35)27(13-6-4-2)25(39)29(23(17)37)15-19(32)33/h7-11,36H,3-6,12-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKey
VQSOOEFQUGDMAG-UHFFFAOYSA-N
Compound name
2-[3-butyl-5-[5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.19617 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.20345 221.2
[M+Na]+ 569.18539 227.4
[M-H]- 545.18889 218.8
[M+NH4]+ 564.22999 219.0
[M+K]+ 585.15933 221.6
[M+H-H2O]+ 529.19343 211.6
[M+HCOO]- 591.19437 229.0
[M+CH3COO]- 605.21002 248.9
[M+Na-2H]- 567.17084 212.7
[M]+ 546.19562 226.1
[M]- 546.19672 226.1
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.