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

6
Patents

329.1263 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.133576 176.8
[M+Na]+ 352.115518 181.3
[M-H]- 328.119024 180.3
[M+NH4]+ 347.160123 189.5
[M+K]+ 368.089458 178.5
[M+H-H2O]+ 312.123560 168.3
[M+HCOO]- 374.124501 196.3
[M+CH3COO]- 388.140151 205.5
[M+Na-2H]- 350.100966 175.7
[M]+ 329.12575142 180.2
[M]- 329.12684858 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