CID 6479232

Chembl198366

Structural Information

Molecular Formula
C18H17NO5
SMILES
COC1=CC=C(C=C1)CN2C=CC=C2/C=C/C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C18H17NO5/c1-24-16-8-4-13(5-9-16)12-19-10-2-3-14(19)6-7-15(20)11-17(21)18(22)23/h2-11,21H,12H2,1H3,(H,22,23)/b7-6+,17-11-
InChIKey
CLILVFCFLNFUQI-URNUOFOBSA-N
Compound name
(2Z,5E)-2-hydroxy-6-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.1107 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11798 176.1
[M+Na]+ 350.09992 181.5
[M-H]- 326.10342 178.7
[M+NH4]+ 345.14452 188.5
[M+K]+ 366.07386 177.3
[M+H-H2O]+ 310.10796 168.3
[M+HCOO]- 372.10890 194.3
[M+CH3COO]- 386.12455 202.4
[M+Na-2H]- 348.08537 173.9
[M]+ 327.11015 177.2
[M]- 327.11125 177.2
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.