CID 510814

Schembl7195454

Structural Information

Molecular Formula
C18H19NO5
SMILES
C1=CC=C(C=C1)OCCCCN2C=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H19NO5/c20-16(13-17(21)18(22)23)15-9-6-11-19(15)10-4-5-12-24-14-7-2-1-3-8-14/h1-3,6-9,11H,4-5,10,12-13H2,(H,22,23)
InChIKey
UDNMGIZTGFGJKL-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[1-(4-phenoxybutyl)pyrrol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

329.1263 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 176.8
[M+Na]+ 352.11552 181.3
[M-H]- 328.11902 180.3
[M+NH4]+ 347.16012 189.5
[M+K]+ 368.08946 178.5
[M+H-H2O]+ 312.12356 168.3
[M+HCOO]- 374.12450 196.3
[M+CH3COO]- 388.14015 205.5
[M+Na-2H]- 350.10097 175.7
[M]+ 329.12575 180.2
[M]- 329.12685 180.2
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

patents stripe