CID 6479231

Chembl446444

Structural Information

Molecular Formula
C18H17NO4
SMILES
CC1=CC=C(C=C1)CN2C=CC=C2/C=C/C(=O)/C=C(/C(=O)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/h2-11,21H,12H2,1H3,(H,22,23)/b9-8+,17-11-
InChIKey
ZTMNIKXNIUUSMX-JMAVEDQASA-N
Compound name
(2Z,5E)-2-hydroxy-6-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

311.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 173.5
[M+Na]+ 334.10497 179.2
[M-H]- 310.10847 176.2
[M+NH4]+ 329.14957 186.7
[M+K]+ 350.07891 174.3
[M+H-H2O]+ 294.11301 166.0
[M+HCOO]- 356.11395 191.6
[M+CH3COO]- 370.12960 200.2
[M+Na-2H]- 332.09042 171.2
[M]+ 311.11520 173.2
[M]- 311.11630 173.2
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.