CID 100681

79886-55-8

Structural Information

Molecular Formula
C18H16N2O6
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCC2=CC=C(C=C2)N3C(=O)C=CC3=O
InChI
InChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)26-20-16(23)10-11-17(20)24/h4-9H,1-3,10-11H2
InChIKey
PMJWDPGOWBRILU-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

16409
Patents

356.10083 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.108106 178.5
[M+Na]+ 379.090048 185.9
[M-H]- 355.093554 186.4
[M+NH4]+ 374.134653 191.6
[M+K]+ 395.063988 182.8
[M+H-H2O]+ 339.098090 170.2
[M+HCOO]- 401.099031 198.5
[M+CH3COO]- 415.114681 211.2
[M+Na-2H]- 377.075496 174.7
[M]+ 356.10028142 181.1
[M]- 356.10137858 181.1
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