CID 112539

Einecs 263-814-7

Structural Information

Molecular Formula
C23H28N4O10
SMILES
CCCCN1C(=O)C(C(=O)N(C1=O)CC(=O)O)C=CC=C2C(=O)N(C(=O)N(C2=O)CC(=O)O)CCCC
InChI
InChI=1S/C23H28N4O10/c1-3-5-10-24-18(32)14(20(34)26(22(24)36)12-16(28)29)8-7-9-15-19(33)25(11-6-4-2)23(37)27(21(15)35)13-17(30)31/h7-9,14H,3-6,10-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKey
BKUASDLXQNZBOS-UHFFFAOYSA-N
Compound name
2-[3-butyl-5-[3-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]prop-1-enyl]-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.18054 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.18782 213.1
[M+Na]+ 543.16976 218.1
[M-H]- 519.17326 211.2
[M+NH4]+ 538.21436 212.4
[M+K]+ 559.14370 213.7
[M+H-H2O]+ 503.17780 204.3
[M+HCOO]- 565.17874 219.0
[M+CH3COO]- 579.19439 246.9
[M+Na-2H]- 541.15521 203.8
[M]+ 520.17999 215.5
[M]- 520.18109 215.5
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

No patent data available for this compound.