CID 6479229

(2z,5e)-6-(1-benzylpyrrol-2-yl)-2-hydroxy-4-oxo-hexa-2,5-dienoic acid

Structural Information

Molecular Formula
C17H15NO4
SMILES
C1=CC=C(C=C1)CN2C=CC=C2/C=C/C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C17H15NO4/c19-15(11-16(20)17(21)22)9-8-14-7-4-10-18(14)12-13-5-2-1-3-6-13/h1-11,20H,12H2,(H,21,22)/b9-8+,16-11-
InChIKey
HWDHBFYZZPSMKM-UVBRKHIMSA-N
Compound name
(2Z,5E)-6-(1-benzylpyrrol-2-yl)-2-hydroxy-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.1001 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 169.6
[M+Na]+ 320.08932 174.8
[M-H]- 296.09282 172.0
[M+NH4]+ 315.13392 183.1
[M+K]+ 336.06326 170.1
[M+H-H2O]+ 280.09736 161.9
[M+HCOO]- 342.09830 188.0
[M+CH3COO]- 356.11395 195.9
[M+Na-2H]- 318.07477 168.4
[M]+ 297.09955 168.5
[M]- 297.10065 168.5
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

No patent data available for this compound.