CID 6479507

Chembl49363

Structural Information

Molecular Formula
C18H17NO4
SMILES
CC1=CC=C(C=C1)CN2C=CC=C2/C=C/C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H17NO4/c1-13-4-6-14(7-5-13)12-19-10-2-3-15(19)8-9-16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)/b9-8+
InChIKey
JYLPIBSWJJHZMO-CMDGGOBGSA-N
Compound name
(E)-6-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 172.7
[M+Na]+ 334.10497 178.7
[M-H]- 310.10847 176.7
[M+NH4]+ 329.14957 186.5
[M+K]+ 350.07891 174.6
[M+H-H2O]+ 294.11301 164.9
[M+HCOO]- 356.11395 192.3
[M+CH3COO]- 370.12960 203.2
[M+Na-2H]- 332.09042 170.8
[M]+ 311.11520 174.3
[M]- 311.11630 174.3
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

No patent data available for this compound.