CID 6479233

(2z,5e)-2-hydroxy-6-[1-(4-nitrobenzyl)-1h-pyrrol-2-yl]-4-oxo-2,5-hexadienoic acid

Structural Information

Molecular Formula
C17H14N2O6
SMILES
C1=CN(C(=C1)/C=C/C(=O)/C=C(/C(=O)O)\O)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O6/c20-15(10-16(21)17(22)23)8-7-13-2-1-9-18(13)11-12-3-5-14(6-4-12)19(24)25/h1-10,21H,11H2,(H,22,23)/b8-7+,16-10-
InChIKey
MELCOXIJTCTDGT-SPFIUAHJSA-N
Compound name
(2Z,5E)-2-hydroxy-6-[1-[(4-nitrophenyl)methyl]pyrrol-2-yl]-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.08517 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09245 177.4
[M+Na]+ 365.07439 181.4
[M-H]- 341.07789 180.2
[M+NH4]+ 360.11899 188.0
[M+K]+ 381.04833 173.2
[M+H-H2O]+ 325.08243 174.1
[M+HCOO]- 387.08337 196.8
[M+CH3COO]- 401.09902 197.6
[M+Na-2H]- 363.05984 177.9
[M]+ 342.08462 175.1
[M]- 342.08572 175.1
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.